3-chloro-2-fluorobenzoic acid;3-chloro-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;3-chloro-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,4-trimethylpentan-2-amine

C88H147B3Cl4F2N4O13Si2 — CID 159202461

IUPAC3-chloro-2-fluorobenzoic acid;3-chloro-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;3-chloro-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,4-trimethylpentan-2-amine
SMILESCC(C)(C)CC(C)(C)N.CC(C)(C)CC(C)(C)NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1OCC[Si](C)(C)C.CC(C)(C)CC(C)(C)NC(=O)c1cccc(Cl)c1F.CC(C)(C)CC(C)(C)NC(=O)c1cccc(Cl)c1OCC[Si](C)(C)C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O=C(O)c1cccc(Cl)c1F
InChIInChI=1S/C26H45BClNO4Si.C20H34ClNO2Si.C15H21ClFNO.C12H24B2O4.C8H19N.C7H4ClFO2/c1-23(2,3)17-24(4,5)29-22(30)19-15-18(27-32-25(6,7)26(8,9)33-27)16-20(28)21(19)31-13-14-34(10,11)12;1-19(2,3)14-20(4,5)22-18(23)15-10-9-11-16(21)17(15)24-12-13-25(6,7)8;1-14(2,3)9-15(4,5)18-13(19)10-7-6-8-11(16)12(10)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7(2,3)6-8(4,5)9;8-5-3-1-2-4(6(5)9)7(10)11/h15-16H,13-14,17H2,1-12H3,(H,29,30);9-11H,12-14H2,1-8H3,(H,22,23);6-8H,9H2,1-5H3,(H,18,19);1-8H3;6,9H2,1-5H3;1-3H,(H,10,11)
InChIKeyKPLRPSLIPCNJOS-UHFFFAOYSA-N
MW1737.57 g/mol
LogP23.31
Rot. Bonds21

About 3-chloro-2-fluorobenzoic acid;3-chloro-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;3-chloro-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,4-trimethylpentan-2-amine

3-chloro-2-fluorobenzoic acid;3-chloro-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;3-chloro-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,4-trimethylpentan-2-amine (PubChem CID 159202461) has the molecular formula C88H147B3Cl4F2N4O13Si2 and a molecular weight of 1737.57 g/mol. Its IUPAC name is 3-chloro-2-fluorobenzoic acid;3-chloro-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;3-chloro-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,4-trimethylpentan-2-amine.

Molecular Properties

Compound Name3-chloro-2-fluorobenzoic acid;3-chloro-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;3-chloro-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,4-trimethylpentan-2-amine
PubChem CID159202461
Molecular FormulaC88H147B3Cl4F2N4O13Si2
Molecular Weight1737.57 g/mol
Exact Mass1734.95
IUPAC Name3-chloro-2-fluorobenzoic acid;3-chloro-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;3-chloro-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,4-trimethylpentan-2-amine
SMILESCC(C)(C)CC(C)(C)N.CC(C)(C)CC(C)(C)NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1OCC[Si](C)(C)C.CC(C)(C)CC(C)(C)NC(=O)c1cccc(Cl)c1F.CC(C)(C)CC(C)(C)NC(=O)c1cccc(Cl)c1OCC[Si](C)(C)C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O=C(O)c1cccc(Cl)c1F
InChIInChI=1S/C26H45BClNO4Si.C20H34ClNO2Si.C15H21ClFNO.C12H24B2O4.C8H19N.C7H4ClFO2/c1-23(2,3)17-24(4,5)29-22(30)19-15-18(27-32-25(6,7)26(8,9)33-27)16-20(28)21(19)31-13-14-34(10,11)12;1-19(2,3)14-20(4,5)22-18(23)15-10-9-11-16(21)17(15)24-12-13-25(6,7)8;1-14(2,3)9-15(4,5)18-13(19)10-7-6-8-11(16)12(10)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7(2,3)6-8(4,5)9;8-5-3-1-2-4(6(5)9)7(10)11/h15-16H,13-14,17H2,1-12H3,(H,29,30);9-11H,12-14H2,1-8H3,(H,22,23);6-8H,9H2,1-5H3,(H,18,19);1-8H3;6,9H2,1-5H3;1-3H,(H,10,11)
InChIKeyKPLRPSLIPCNJOS-UHFFFAOYSA-N
XLogP23.31
TPSA224.46 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001737.57
LogP ≤ 523.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-chloro-2-fluorobenzoic acid;3-chloro-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;3-chloro-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,4-trimethylpentan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluorobenzoic acid;3-chloro-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;3-chloro-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,4-trimethylpentan-2-amine?
The IUPAC name of 3-chloro-2-fluorobenzoic acid;3-chloro-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;3-chloro-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,4-trimethylpentan-2-amine (CID 159202461) is 3-chloro-2-fluorobenzoic acid;3-chloro-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;3-chloro-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,4-trimethylpentan-2-amine.
What is the SMILES notation for 3-chloro-2-fluorobenzoic acid;3-chloro-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;3-chloro-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,4-trimethylpentan-2-amine?
The canonical SMILES for 3-chloro-2-fluorobenzoic acid;3-chloro-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;3-chloro-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,4-trimethylpentan-2-amine is CC(C)(C)CC(C)(C)N.CC(C)(C)CC(C)(C)NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1OCC[Si](C)(C)C.CC(C)(C)CC(C)(C)NC(=O)c1cccc(Cl)c1F.CC(C)(C)CC(C)(C)NC(=O)c1cccc(Cl)c1OCC[Si](C)(C)C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O=C(O)c1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluorobenzoic acid;3-chloro-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;3-chloro-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,4-trimethylpentan-2-amine?
The InChIKey is KPLRPSLIPCNJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45BClNO4Si.C20H34ClNO2Si.C15H21ClFNO.C12H24B2O4.C8H19N.C7H4ClFO2/c1-23(2,3)17-24(4,5)29-22(30)19-15-18(27-32-25(6,7)26(8,9)33-27)16-20(28)21(19)31-13-14-34(10,11)12;1-19(2,3)14-20(4,5)22-18(23)15-10-9-11-16(21)17(15)24-12-13-25(6,7)8;1-14(2,3)9-15(4,5)18-13(19)10-7-6-8-11(16)12(10)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7(2,3)6-8(4,5)9;8-5-3-1-2-4(6(5)9)7(10)11/h15-16H,13-14,17H2,1-12H3,(H,29,30);9-11H,12-14H2,1-8H3,(H,22,23);6-8H,9H2,1-5H3,(H,18,19);1-8H3;6,9H2,1-5H3;1-3H,(H,10,11).
What are the key properties of 3-chloro-2-fluorobenzoic acid;3-chloro-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;3-chloro-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,4-trimethylpentan-2-amine?
3-chloro-2-fluorobenzoic acid;3-chloro-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;3-chloro-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,4-trimethylpentan-2-amine has a molecular weight of 1737.57 g/mol, XLogP of 23.31, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluorobenzoic acid;3-chloro-2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;3-chloro-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,4-trimethylpentan-2-amine is sourced from PubChem (CID 159202461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).