4-amino-N-(3-bromo-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide

C16H22BrFN2O — CID 102629220

IUPAC4-amino-N-(3-bromo-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
SMILESCC1C(N)CCC(C(=O)Nc2ccc(F)c(Br)c2)C1(C)C
InChIInChI=1S/C16H22BrFN2O/c1-9-14(19)7-5-11(16(9,2)3)15(21)20-10-4-6-13(18)12(17)8-10/h4,6,8-9,11,14H,5,7,19H2,1-3H3,(H,20,21)
InChIKeyODAQUJMVKSMYAC-UHFFFAOYSA-N
MW357.27 g/mol
LogP3.93
Rot. Bonds2

About 4-amino-N-(3-bromo-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide

4-amino-N-(3-bromo-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide (PubChem CID 102629220) has the molecular formula C16H22BrFN2O and a molecular weight of 357.27 g/mol. Its IUPAC name is 4-amino-N-(3-bromo-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-(3-bromo-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
PubChem CID102629220
Molecular FormulaC16H22BrFN2O
Molecular Weight357.27 g/mol
Exact Mass356.09
IUPAC Name4-amino-N-(3-bromo-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
SMILESCC1C(N)CCC(C(=O)Nc2ccc(F)c(Br)c2)C1(C)C
InChIInChI=1S/C16H22BrFN2O/c1-9-14(19)7-5-11(16(9,2)3)15(21)20-10-4-6-13(18)12(17)8-10/h4,6,8-9,11,14H,5,7,19H2,1-3H3,(H,20,21)
InChIKeyODAQUJMVKSMYAC-UHFFFAOYSA-N
XLogP3.93
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-N-(3-chloro-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628313
4-amino-N-(4-chlorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628230
4-amino-2,2,3-trimethyl-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 102628272
4-amino-N-(3-ethylphenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628262
4-amino-N-(2-fluoro-6-methylphenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102629308
4-amino-N-(4-hydroxy-2-methylphenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628908
N-(3-bromo-4-fluorophenyl)oxane-4-carboxamide
CID 115661522
N-(3-bromo-4-fluorophenyl)piperidine-2-carboxamide
CID 115733745
N-(3-bromo-4-fluorophenyl)-3-methylpiperidine-2-carboxamide
CID 107068566
3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 104780167
methyl N-(3-bromo-4-fluorophenyl)carbamate
CID 115661421
1-amino-N-(3-bromo-4-fluorophenyl)cyclobutane-1-carboxamide
CID 104778247

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-bromo-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
The IUPAC name of 4-amino-N-(3-bromo-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide (CID 102629220) is 4-amino-N-(3-bromo-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-amino-N-(3-bromo-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
The canonical SMILES for 4-amino-N-(3-bromo-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide is CC1C(N)CCC(C(=O)Nc2ccc(F)c(Br)c2)C1(C)C.
What is the InChIKey of 4-amino-N-(3-bromo-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
The InChIKey is ODAQUJMVKSMYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O/c1-9-14(19)7-5-11(16(9,2)3)15(21)20-10-4-6-13(18)12(17)8-10/h4,6,8-9,11,14H,5,7,19H2,1-3H3,(H,20,21).
What are the key properties of 4-amino-N-(3-bromo-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
4-amino-N-(3-bromo-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide has a molecular weight of 357.27 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-bromo-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 102629220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).