tert-butyl N-[3-(2-bromo-4,6-difluoroanilino)cyclohexyl]carbamate

C17H23BrF2N2O2 — CID 113247870

IUPACtert-butyl N-[3-(2-bromo-4,6-difluoroanilino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(Nc2c(F)cc(F)cc2Br)C1
InChIInChI=1S/C17H23BrF2N2O2/c1-17(2,3)24-16(23)22-12-6-4-5-11(9-12)21-15-13(18)7-10(19)8-14(15)20/h7-8,11-12,21H,4-6,9H2,1-3H3,(H,22,23)
InChIKeySSMSGQAOPJLYPX-UHFFFAOYSA-N
MW405.28 g/mol
LogP4.98
Rot. Bonds3

About tert-butyl N-[3-(2-bromo-4,6-difluoroanilino)cyclohexyl]carbamate

tert-butyl N-[3-(2-bromo-4,6-difluoroanilino)cyclohexyl]carbamate (PubChem CID 113247870) has the molecular formula C17H23BrF2N2O2 and a molecular weight of 405.28 g/mol. Its IUPAC name is tert-butyl N-[3-(2-bromo-4,6-difluoroanilino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-bromo-4,6-difluoroanilino)cyclohexyl]carbamate
PubChem CID113247870
Molecular FormulaC17H23BrF2N2O2
Molecular Weight405.28 g/mol
Exact Mass404.09
IUPAC Nametert-butyl N-[3-(2-bromo-4,6-difluoroanilino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(Nc2c(F)cc(F)cc2Br)C1
InChIInChI=1S/C17H23BrF2N2O2/c1-17(2,3)24-16(23)22-12-6-4-5-11(9-12)21-15-13(18)7-10(19)8-14(15)20/h7-8,11-12,21H,4-6,9H2,1-3H3,(H,22,23)
InChIKeySSMSGQAOPJLYPX-UHFFFAOYSA-N
XLogP4.98
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[3-(2,4,6-tribromoanilino)cyclobutyl]carbamate
CID 103759372
tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate
CID 103720068
tert-butyl N-[(1S,3R)-3-(pyrimidin-2-ylamino)cyclohexyl]carbamate
CID 99620412
tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate
CID 103720210
tert-butyl N-[3-(3,5-difluoroanilino)cyclobutyl]carbamate
CID 80559388
tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate
CID 113268191
tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate
CID 118227156
tert-butyl N-[3-(2,6-dibromoanilino)cyclobutyl]carbamate
CID 107597184
tert-butyl N-[3-[1-(2,5-difluorophenyl)ethylamino]cyclohexyl]carbamate
CID 113247871
tert-butyl N-[3-(4-acetamidoanilino)cyclohexyl]carbamate
CID 113247856
tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate
CID 171746136

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-bromo-4,6-difluoroanilino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-bromo-4,6-difluoroanilino)cyclohexyl]carbamate (CID 113247870) is tert-butyl N-[3-(2-bromo-4,6-difluoroanilino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-bromo-4,6-difluoroanilino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-bromo-4,6-difluoroanilino)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCCC(Nc2c(F)cc(F)cc2Br)C1.
What is the InChIKey of tert-butyl N-[3-(2-bromo-4,6-difluoroanilino)cyclohexyl]carbamate?
The InChIKey is SSMSGQAOPJLYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrF2N2O2/c1-17(2,3)24-16(23)22-12-6-4-5-11(9-12)21-15-13(18)7-10(19)8-14(15)20/h7-8,11-12,21H,4-6,9H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl N-[3-(2-bromo-4,6-difluoroanilino)cyclohexyl]carbamate?
tert-butyl N-[3-(2-bromo-4,6-difluoroanilino)cyclohexyl]carbamate has a molecular weight of 405.28 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-bromo-4,6-difluoroanilino)cyclohexyl]carbamate is sourced from PubChem (CID 113247870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).