4-[4-(3-chloro-2-fluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-amine

C19H27ClFN — CID 130252791

IUPAC4-[4-(3-chloro-2-fluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-amine
SMILESCc1ccc(C2CCC(C3CCC(N)CC3)CC2)c(F)c1Cl
InChIInChI=1S/C19H27ClFN/c1-12-2-11-17(19(21)18(12)20)15-5-3-13(4-6-15)14-7-9-16(22)10-8-14/h2,11,13-16H,3-10,22H2,1H3
InChIKeyFBLDUJGSNCZTSR-UHFFFAOYSA-N
MW323.88 g/mol
LogP5.58
Rot. Bonds2

About 4-[4-(3-chloro-2-fluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-amine

4-[4-(3-chloro-2-fluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-amine (PubChem CID 130252791) has the molecular formula C19H27ClFN and a molecular weight of 323.88 g/mol. Its IUPAC name is 4-[4-(3-chloro-2-fluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[4-(3-chloro-2-fluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-amine
PubChem CID130252791
Molecular FormulaC19H27ClFN
Molecular Weight323.88 g/mol
Exact Mass323.18
IUPAC Name4-[4-(3-chloro-2-fluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-amine
SMILESCc1ccc(C2CCC(C3CCC(N)CC3)CC2)c(F)c1Cl
InChIInChI=1S/C19H27ClFN/c1-12-2-11-17(19(21)18(12)20)15-5-3-13(4-6-15)14-7-9-16(22)10-8-14/h2,11,13-16H,3-10,22H2,1H3
InChIKeyFBLDUJGSNCZTSR-UHFFFAOYSA-N
XLogP5.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.88
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-cyclopropylcyclohexyl)-2,3-difluoro-4-methylbenzene
CID 158288889
4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-ol
CID 58453704
[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]cyclohexyl]methanol
CID 58058777
3-fluoro-1,2-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 71046263
1-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene
CID 170391070
2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765
4-(4-chloro-2-methylphenyl)cyclohexan-1-amine
CID 134447858
3-chloro-1-[4-(4-cyclobutylcyclohexyl)phenyl]-2-fluoro-4-methylbenzene
CID 167572512
2,3-difluoro-1-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]-4-methylbenzene
CID 118316622
2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868866
2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane
CID 89021617
2,3-difluoro-1-methyl-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene;rhenium
CID 173489359

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-2-fluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-amine?
The IUPAC name of 4-[4-(3-chloro-2-fluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-amine (CID 130252791) is 4-[4-(3-chloro-2-fluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[4-(3-chloro-2-fluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-amine?
The canonical SMILES for 4-[4-(3-chloro-2-fluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-amine is Cc1ccc(C2CCC(C3CCC(N)CC3)CC2)c(F)c1Cl.
What is the InChIKey of 4-[4-(3-chloro-2-fluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-amine?
The InChIKey is FBLDUJGSNCZTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClFN/c1-12-2-11-17(19(21)18(12)20)15-5-3-13(4-6-15)14-7-9-16(22)10-8-14/h2,11,13-16H,3-10,22H2,1H3.
What are the key properties of 4-[4-(3-chloro-2-fluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-amine?
4-[4-(3-chloro-2-fluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-amine has a molecular weight of 323.88 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-2-fluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-amine is sourced from PubChem (CID 130252791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).