1-[(2-chloro-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine

C16H23ClFN — CID 55188085

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine
SMILESCC1CC(C)(C)CC(N)(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C16H23ClFN/c1-11-7-15(2,3)10-16(19,8-11)9-12-4-5-13(18)6-14(12)17/h4-6,11H,7-10,19H2,1-3H3
InChIKeyKMTJVRMSPKMBSZ-UHFFFAOYSA-N
MW283.82 g/mol
LogP4.57
Rot. Bonds2

About 1-[(2-chloro-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine

1-[(2-chloro-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine (PubChem CID 55188085) has the molecular formula C16H23ClFN and a molecular weight of 283.82 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine
PubChem CID55188085
Molecular FormulaC16H23ClFN
Molecular Weight283.82 g/mol
Exact Mass283.15
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine
SMILESCC1CC(C)(C)CC(N)(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C16H23ClFN/c1-11-7-15(2,3)10-16(19,8-11)9-12-4-5-13(18)6-14(12)17/h4-6,11H,7-10,19H2,1-3H3
InChIKeyKMTJVRMSPKMBSZ-UHFFFAOYSA-N
XLogP4.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2-chloro-4-fluorophenyl)methyl]-4-methylcycloheptan-1-amine
CID 65080210
4-[(2-chloro-4-fluorophenyl)methyl]oxan-4-amine
CID 63220505
1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 64753224
2-[(2-chloro-4-fluorophenyl)methyl]-1,3-dihydroinden-2-amine
CID 62621053
1-[(2-chloro-5-fluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 102617497
1-[(2,4-dichlorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 103961094
1-[(2-chloro-4-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
CID 81315223
1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 80705450
3,3,5-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 63407936
4-[(2-chloro-4-fluorophenyl)methyl]oxepan-4-amine
CID 65081829
1-[(4-tert-butylphenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine
CID 63407683
4-[(2-chloro-4-fluorophenyl)methyl]-4-fluorocyclohexan-1-amine
CID 112562267

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine (CID 55188085) is 1-[(2-chloro-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine is CC1CC(C)(C)CC(N)(Cc2ccc(F)cc2Cl)C1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine?
The InChIKey is KMTJVRMSPKMBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN/c1-11-7-15(2,3)10-16(19,8-11)9-12-4-5-13(18)6-14(12)17/h4-6,11H,7-10,19H2,1-3H3.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine?
1-[(2-chloro-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine has a molecular weight of 283.82 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine is sourced from PubChem (CID 55188085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).