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

C16H22ClFN2O — CID 102628313

IUPAC4-amino-N-(3-chloro-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
SMILESCC1C(N)CCC(C(=O)Nc2ccc(F)c(Cl)c2)C1(C)C
InChIInChI=1S/C16H22ClFN2O/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)
InChIKeyPOBXTJCPXJWQII-UHFFFAOYSA-N
MW312.82 g/mol
LogP3.82
Rot. Bonds2

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

4-amino-N-(3-chloro-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide (PubChem CID 102628313) has the molecular formula C16H22ClFN2O and a molecular weight of 312.82 g/mol. Its IUPAC name is 4-amino-N-(3-chloro-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-(3-chloro-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
PubChem CID102628313
Molecular FormulaC16H22ClFN2O
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC Name4-amino-N-(3-chloro-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
SMILESCC1C(N)CCC(C(=O)Nc2ccc(F)c(Cl)c2)C1(C)C
InChIInChI=1S/C16H22ClFN2O/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)
InChIKeyPOBXTJCPXJWQII-UHFFFAOYSA-N
XLogP3.82
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-N-(4-chlorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628230
4-amino-N-(3-bromo-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102629220
4-amino-N-(2,5-dichlorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628190
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
(1R)-2,2-dichloro-N-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
CID 7959731
N-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide
CID 11493541
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
N-(3-chloro-4-fluorophenyl)-4-ethyl-4-methyl-2,6-dioxocyclohexane-1-carboxamide
CID 11529926
2,2-dichloro-N-(3-chloro-4-fluorophenyl)-1-methylcyclopropane-1-carboxamide
CID 42910446
2-(3-amino-4-methylpyrrolidin-1-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 103576696
1-(3-amino-2-methylbutanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 120500954

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-chloro-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
The IUPAC name of 4-amino-N-(3-chloro-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide (CID 102628313) is 4-amino-N-(3-chloro-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-amino-N-(3-chloro-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
The canonical SMILES for 4-amino-N-(3-chloro-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide is CC1C(N)CCC(C(=O)Nc2ccc(F)c(Cl)c2)C1(C)C.
What is the InChIKey of 4-amino-N-(3-chloro-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
The InChIKey is POBXTJCPXJWQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O/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-chloro-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
4-amino-N-(3-chloro-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide has a molecular weight of 312.82 g/mol, XLogP of 3.82, 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-chloro-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 102628313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).