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

C19H33ClFN — CID 156811577

IUPAC4-[4-(2-chloro-3-fluoro-4-methylcyclohexyl)cyclohexyl]cyclohexan-1-amine
SMILESCC1CCC(C2CCC(C3CCC(N)CC3)CC2)C(Cl)C1F
InChIInChI=1S/C19H33ClFN/c1-12-2-11-17(18(20)19(12)21)15-5-3-13(4-6-15)14-7-9-16(22)10-8-14/h12-19H,2-11,22H2,1H3
InChIKeyKLAXCGDAKOSQTC-UHFFFAOYSA-N
MW329.93 g/mol
LogP5.30
Rot. Bonds2

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

4-[4-(2-chloro-3-fluoro-4-methylcyclohexyl)cyclohexyl]cyclohexan-1-amine (PubChem CID 156811577) has the molecular formula C19H33ClFN and a molecular weight of 329.93 g/mol. Its IUPAC name is 4-[4-(2-chloro-3-fluoro-4-methylcyclohexyl)cyclohexyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[4-(2-chloro-3-fluoro-4-methylcyclohexyl)cyclohexyl]cyclohexan-1-amine
PubChem CID156811577
Molecular FormulaC19H33ClFN
Molecular Weight329.93 g/mol
Exact Mass329.23
IUPAC Name4-[4-(2-chloro-3-fluoro-4-methylcyclohexyl)cyclohexyl]cyclohexan-1-amine
SMILESCC1CCC(C2CCC(C3CCC(N)CC3)CC2)C(Cl)C1F
InChIInChI=1S/C19H33ClFN/c1-12-2-11-17(18(20)19(12)21)15-5-3-13(4-6-15)14-7-9-16(22)10-8-14/h12-19H,2-11,22H2,1H3
InChIKeyKLAXCGDAKOSQTC-UHFFFAOYSA-N
XLogP5.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.93
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;hydrate
CID 160840388
4-[4-[(1S)-2,3-difluoro-4-(methylideneamino)cyclohexyl]cyclohexyl]cyclohexan-1-amine
CID 163938410
bis(1-(2,3-difluoro-4-methylcyclohexyl)-2,3-difluoro-4-(4-methylcyclohexyl)cyclohexane);tetrakis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;decahydrate
CID 162010835
4-[4-(4-chloro-2-fluorocyclohexyl)-2-fluorocyclohexyl]cyclohexan-1-amine
CID 89112692
1-[4-(2,3-difluoro-4-iodocyclohexyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane
CID 118103255
2-chloro-3-methyl-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 89291244
2,3-difluoro-1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
CID 59866396
(1S,2R,3S,6R)-2-fluoro-3,6-dimethylcyclohexan-1-amine
CID 125452174
1,2,8-trifluoro-7-methyl-3-[4-(4-methylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 59348904
1-[4-(3,3-difluorobutyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane
CID 118971137
4-[4-(3,4-difluorocyclohexyl)-3-fluorocyclohexyl]cyclohexan-1-amine
CID 70820162
4-(2-cycloheptylcyclobutyl)cyclononan-1-amine
CID 139360587

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloro-3-fluoro-4-methylcyclohexyl)cyclohexyl]cyclohexan-1-amine?
The IUPAC name of 4-[4-(2-chloro-3-fluoro-4-methylcyclohexyl)cyclohexyl]cyclohexan-1-amine (CID 156811577) is 4-[4-(2-chloro-3-fluoro-4-methylcyclohexyl)cyclohexyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[4-(2-chloro-3-fluoro-4-methylcyclohexyl)cyclohexyl]cyclohexan-1-amine?
The canonical SMILES for 4-[4-(2-chloro-3-fluoro-4-methylcyclohexyl)cyclohexyl]cyclohexan-1-amine is CC1CCC(C2CCC(C3CCC(N)CC3)CC2)C(Cl)C1F.
What is the InChIKey of 4-[4-(2-chloro-3-fluoro-4-methylcyclohexyl)cyclohexyl]cyclohexan-1-amine?
The InChIKey is KLAXCGDAKOSQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33ClFN/c1-12-2-11-17(18(20)19(12)21)15-5-3-13(4-6-15)14-7-9-16(22)10-8-14/h12-19H,2-11,22H2,1H3.
What are the key properties of 4-[4-(2-chloro-3-fluoro-4-methylcyclohexyl)cyclohexyl]cyclohexan-1-amine?
4-[4-(2-chloro-3-fluoro-4-methylcyclohexyl)cyclohexyl]cyclohexan-1-amine has a molecular weight of 329.93 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloro-3-fluoro-4-methylcyclohexyl)cyclohexyl]cyclohexan-1-amine is sourced from PubChem (CID 156811577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).