N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide

C18H25BF3NO4 — CID 138753077

IUPACN-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide
SMILESCC(C)NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(OCC(F)(F)F)c1
InChIInChI=1S/C18H25BF3NO4/c1-11(2)23-15(24)12-7-8-13(14(9-12)25-10-18(20,21)22)19-26-16(3,4)17(5,6)27-19/h7-9,11H,10H2,1-6H3,(H,23,24)
InChIKeyFTPCDDOUWJPNKC-UHFFFAOYSA-N
MW387.21 g/mol
LogP3.07
Rot. Bonds5

About N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide

N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 138753077) has the molecular formula C18H25BF3NO4 and a molecular weight of 387.21 g/mol. Its IUPAC name is N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide
PubChem CID138753077
Molecular FormulaC18H25BF3NO4
Molecular Weight387.21 g/mol
Exact Mass387.18
IUPAC NameN-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide
SMILESCC(C)NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(OCC(F)(F)F)c1
InChIInChI=1S/C18H25BF3NO4/c1-11(2)23-15(24)12-7-8-13(14(9-12)25-10-18(20,21)22)19-26-16(3,4)17(5,6)27-19/h7-9,11H,10H2,1-6H3,(H,23,24)
InChIKeyFTPCDDOUWJPNKC-UHFFFAOYSA-N
XLogP3.07
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.21
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 138986042
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide
CID 138805676
4-hydroxy-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide
CID 138753377
2-[4-chloro-2-(2,2-difluoropropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164885750
N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzamide
CID 176508254
3-cyclobutyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283498
methane;N-propan-2-yl-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 158681446
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,2,2-trifluoroethoxy)pyridine
CID 71302686
3-(difluoromethoxy)-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164888639
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71226188
3-(bromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 141292284
N-ethyl-4-iodo-3-(2,2,2-trifluoroethoxy)benzamide
CID 67216334

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide (CID 138753077) is N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide is CC(C)NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(OCC(F)(F)F)c1.
What is the InChIKey of N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is FTPCDDOUWJPNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BF3NO4/c1-11(2)23-15(24)12-7-8-13(14(9-12)25-10-18(20,21)22)19-26-16(3,4)17(5,6)27-19/h7-9,11H,10H2,1-6H3,(H,23,24).
What are the key properties of N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide?
N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 387.21 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 138753077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).