N-[2-(4-chloro-2-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine

C18H27ClFN — CID 114855459

IUPACN-[2-(4-chloro-2-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)cc1F)C1CCC(C)CC1
InChIInChI=1S/C18H27ClFN/c1-3-10-21-18(14-6-4-13(2)5-7-14)11-15-8-9-16(19)12-17(15)20/h8-9,12-14,18,21H,3-7,10-11H2,1-2H3
InChIKeyJUMSUVAOKFHGCD-UHFFFAOYSA-N
MW311.87 g/mol
LogP5.22
Rot. Bonds6

About N-[2-(4-chloro-2-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine

N-[2-(4-chloro-2-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine (PubChem CID 114855459) has the molecular formula C18H27ClFN and a molecular weight of 311.87 g/mol. Its IUPAC name is N-[2-(4-chloro-2-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chloro-2-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
PubChem CID114855459
Molecular FormulaC18H27ClFN
Molecular Weight311.87 g/mol
Exact Mass311.18
IUPAC NameN-[2-(4-chloro-2-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)cc1F)C1CCC(C)CC1
InChIInChI=1S/C18H27ClFN/c1-3-10-21-18(14-6-4-13(2)5-7-14)11-15-8-9-16(19)12-17(15)20/h8-9,12-14,18,21H,3-7,10-11H2,1-2H3
InChIKeyJUMSUVAOKFHGCD-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.87
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-(2,4-difluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
CID 63415659
N-[2-(2,4-difluorophenyl)-1-(3-methylcyclopentyl)ethyl]propan-1-amine
CID 65414201
N-[2-(4-fluoro-2-methylphenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
CID 114347799
N-[2-(3-chlorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
CID 63416041
N-[2-(2-chloro-4-fluorophenyl)-1-cyclopropylethyl]propan-1-amine
CID 55095503
N-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
CID 63415531
1-cyclopropyl-3-(2,4-dichlorophenyl)-N-propylpropan-1-amine
CID 63401428
N-[2-(5-chloro-2-fluorophenyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine
CID 103052831
N-[2-(4-bromo-2-fluorophenyl)-1-(3-methylcyclohexyl)ethyl]propan-1-amine
CID 63415854
1-(4-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine
CID 114855376
N-[2-(2-chloro-4-fluorophenyl)-1-cycloheptylethyl]propan-1-amine
CID 65399267
N-[1-cyclobutyl-2-(2-fluorophenyl)ethyl]propan-1-amine
CID 61063838

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-chloro-2-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine (CID 114855459) is N-[2-(4-chloro-2-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-chloro-2-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-chloro-2-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(Cl)cc1F)C1CCC(C)CC1.
What is the InChIKey of N-[2-(4-chloro-2-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine?
The InChIKey is JUMSUVAOKFHGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClFN/c1-3-10-21-18(14-6-4-13(2)5-7-14)11-15-8-9-16(19)12-17(15)20/h8-9,12-14,18,21H,3-7,10-11H2,1-2H3.
What are the key properties of N-[2-(4-chloro-2-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine?
N-[2-(4-chloro-2-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine has a molecular weight of 311.87 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine is sourced from PubChem (CID 114855459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).