(3-tert-butyl-5-chlorophenyl) cyclopropanecarboxylate;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide

C115H158ClF7N4O8 — CID 159084316

About (3-tert-butyl-5-chlorophenyl) cyclopropanecarboxylate;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide

(3-tert-butyl-5-chlorophenyl) cyclopropanecarboxylate;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide (PubChem CID 159084316) has the molecular formula C115H158ClF7N4O8 and a molecular weight of 1899.02 g/mol. Its IUPAC name is (3-tert-butyl-5-chlorophenyl) cyclopropanecarboxylate;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide.

Molecular Properties

• Compound Name: (3-tert-butyl-5-chlorophenyl) cyclopropanecarboxylate;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide
• PubChem CID: 159084316
• Molecular Formula: C115H158ClF7N4O8
• Molecular Weight: 1899.02 g/mol
• Exact Mass: 1897.20
• IUPAC Name: (3-tert-butyl-5-chlorophenyl) cyclopropanecarboxylate;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide
• SMILES: CC(C)(C)c1cc(Cl)cc(OC(=O)C2CC2)c1.CC(C)(C)c1cc(F)cc(NCC2CC2)c1.CC(C)(C)c1ccc(F)c(NC(=O)C2CC2)c1.CC(C)(C)c1ccc(F)c(OCCN2CCCCC2)c1.CN(C(=O)C1CC1)c1cc(C(C)(C)C)ccc1F.[2H]C([2H])(CC)Oc1cc(F)cc(C(C)(C)C)c1.[2H]C([2H])(Oc1cc(C(C)(C)C)ccc1F)C1CC1.[2H]C([2H])(Oc1cc(F)cc(C(C)(C)C)c1)C1CC1
• InChI: InChI=1S/C17H26FNO.C15H20FNO.C14H17ClO2.C14H18FNO.C14H20FN.2C14H19FO.C13H19FO/c1-17(2,3)14-7-8-15(18)16(13-14)20-12-11-19-9-5-4-6-10-19;1-15(2,3)11-7-8-12(16)13(9-11)17(4)14(18)10-5-6-10;1-14(2,3)10-6-11(15)8-12(7-10)17-13(16)9-4-5-9;1-14(2,3)10-6-7-11(15)12(8-10)16-13(17)9-4-5-9;2*1-14(2,3)11-6-12(15)8-13(7-11)16-9-10-4-5-10;1-14(2,3)11-6-7-12(15)13(8-11)16-9-10-4-5-10;1-5-6-15-12-8-10(13(2,3)4)7-11(14)9-12/h7-8,13H,4-6,9-12H2,1-3H3;7-10H,5-6H2,1-4H3;6-9H,4-5H2,1-3H3;6-9H,4-5H2,1-3H3,(H,16,17);6-8,10,16H,4-5,9H2,1-3H3;2*6-8,10H,4-5,9H2,1-3H3;7-9H,5-6H2,1-4H3/i;;;;;2*9D2;6D2
• InChIKey: KBGDBFOSOHZYAD-FSVURCDJSA-N
• XLogP: 30.59
• TPSA: 127.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1899.02
LogP ≤ 5	30.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-5-chlorophenyl) cyclopropanecarboxylate;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide?

The IUPAC name of (3-tert-butyl-5-chlorophenyl) cyclopropanecarboxylate;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide (CID 159084316) is (3-tert-butyl-5-chlorophenyl) cyclopropanecarboxylate;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide.

What is the SMILES notation for (3-tert-butyl-5-chlorophenyl) cyclopropanecarboxylate;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide?

The canonical SMILES for (3-tert-butyl-5-chlorophenyl) cyclopropanecarboxylate;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide is CC(C)(C)c1cc(Cl)cc(OC(=O)C2CC2)c1.CC(C)(C)c1cc(F)cc(NCC2CC2)c1.CC(C)(C)c1ccc(F)c(NC(=O)C2CC2)c1.CC(C)(C)c1ccc(F)c(OCCN2CCCCC2)c1.CN(C(=O)C1CC1)c1cc(C(C)(C)C)ccc1F.[2H]C([2H])(CC)Oc1cc(F)cc(C(C)(C)C)c1.[2H]C([2H])(Oc1cc(C(C)(C)C)ccc1F)C1CC1.[2H]C([2H])(Oc1cc(F)cc(C(C)(C)C)c1)C1CC1.

What is the InChIKey of (3-tert-butyl-5-chlorophenyl) cyclopropanecarboxylate;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide?

The InChIKey is KBGDBFOSOHZYAD-FSVURCDJSA-N. The full InChI is InChI=1S/C17H26FNO.C15H20FNO.C14H17ClO2.C14H18FNO.C14H20FN.2C14H19FO.C13H19FO/c1-17(2,3)14-7-8-15(18)16(13-14)20-12-11-19-9-5-4-6-10-19;1-15(2,3)11-7-8-12(16)13(9-11)17(4)14(18)10-5-6-10;1-14(2,3)10-6-11(15)8-12(7-10)17-13(16)9-4-5-9;1-14(2,3)10-6-7-11(15)12(8-10)16-13(17)9-4-5-9;2*1-14(2,3)11-6-12(15)8-13(7-11)16-9-10-4-5-10;1-14(2,3)11-6-7-12(15)13(8-11)16-9-10-4-5-10;1-5-6-15-12-8-10(13(2,3)4)7-11(14)9-12/h7-8,13H,4-6,9-12H2,1-3H3;7-10H,5-6H2,1-4H3;6-9H,4-5H2,1-3H3;6-9H,4-5H2,1-3H3,(H,16,17);6-8,10,16H,4-5,9H2,1-3H3;2*6-8,10H,4-5,9H2,1-3H3;7-9H,5-6H2,1-4H3/i;;;;;2*9D2;6D2.

What are the key properties of (3-tert-butyl-5-chlorophenyl) cyclopropanecarboxylate;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide?

(3-tert-butyl-5-chlorophenyl) cyclopropanecarboxylate;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide has a molecular weight of 1899.02 g/mol, XLogP of 30.59, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3-tert-butyl-5-chlorophenyl) cyclopropanecarboxylate;1-tert-butyl-3-[cyclopropyl(dideuterio)methoxy]-5-fluorobenzene;4-tert-butyl-2-[cyclopropyl(dideuterio)methoxy]-1-fluorobenzene;3-tert-butyl-N-(cyclopropylmethyl)-5-fluoroaniline;1-tert-butyl-3-(1,1-dideuteriopropoxy)-5-fluorobenzene;1-[2-(5-tert-butyl-2-fluorophenoxy)ethyl]piperidine;N-(5-tert-butyl-2-fluorophenyl)cyclopropanecarboxamide;N-(5-tert-butyl-2-fluorophenyl)-N-methylcyclopropanecarboxamide is sourced from PubChem (CID 159084316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).