N-[(2-chloro-5-fluorophenyl)-(4,4-dimethylcyclohexyl)methyl]propan-1-amine

C18H27ClFN — CID 105395058

IUPACN-[(2-chloro-5-fluorophenyl)-(4,4-dimethylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)ccc1Cl)C1CCC(C)(C)CC1
InChIInChI=1S/C18H27ClFN/c1-4-11-21-17(13-7-9-18(2,3)10-8-13)15-12-14(20)5-6-16(15)19/h5-6,12-13,17,21H,4,7-11H2,1-3H3
InChIKeyLWECTNRRXJWMNM-UHFFFAOYSA-N
MW311.87 g/mol
LogP5.74
Rot. Bonds5

About N-[(2-chloro-5-fluorophenyl)-(4,4-dimethylcyclohexyl)methyl]propan-1-amine

N-[(2-chloro-5-fluorophenyl)-(4,4-dimethylcyclohexyl)methyl]propan-1-amine (PubChem CID 105395058) has the molecular formula C18H27ClFN and a molecular weight of 311.87 g/mol. Its IUPAC name is N-[(2-chloro-5-fluorophenyl)-(4,4-dimethylcyclohexyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-fluorophenyl)-(4,4-dimethylcyclohexyl)methyl]propan-1-amine
PubChem CID105395058
Molecular FormulaC18H27ClFN
Molecular Weight311.87 g/mol
Exact Mass311.18
IUPAC NameN-[(2-chloro-5-fluorophenyl)-(4,4-dimethylcyclohexyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)ccc1Cl)C1CCC(C)(C)CC1
InChIInChI=1S/C18H27ClFN/c1-4-11-21-17(13-7-9-18(2,3)10-8-13)15-12-14(20)5-6-16(15)19/h5-6,12-13,17,21H,4,7-11H2,1-3H3
InChIKeyLWECTNRRXJWMNM-UHFFFAOYSA-N
XLogP5.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.87
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[cyclopentyl-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 55187563
N-[cyclooctyl-(2,5-difluorophenyl)methyl]propan-1-amine
CID 65018553
N-[cyclobutyl-(2,4-difluorophenyl)methyl]propan-1-amine
CID 43496319
N-[(2-chloro-5-fluorophenyl)-(2-methyloxolan-2-yl)methyl]propan-1-amine
CID 105395284
N-[(4,4-dimethylcyclohexyl)-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 65391437
N-[(2-chlorophenyl)-cyclopropylmethyl]propan-1-amine
CID 61030394
N-[(2-chloro-4,5-dimethylphenyl)-cyclopropylmethyl]propan-1-amine
CID 113319474
N-[(2-chloro-4-fluoro-5-methylphenyl)-cyclopentylmethyl]propan-1-amine
CID 81045069
1-(2-chloro-5-fluorophenyl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 105394836
N-[(4,4-dimethylcyclohexyl)-(4-methylphenyl)methyl]propan-1-amine
CID 65391838
N-[1-(4,4-dimethylcyclohexyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 65391253
N-[(4-chloro-2,5-difluorophenyl)-cyclopentylmethyl]propan-1-amine
CID 115779199

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluorophenyl)-(4,4-dimethylcyclohexyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-chloro-5-fluorophenyl)-(4,4-dimethylcyclohexyl)methyl]propan-1-amine (CID 105395058) is N-[(2-chloro-5-fluorophenyl)-(4,4-dimethylcyclohexyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-chloro-5-fluorophenyl)-(4,4-dimethylcyclohexyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-chloro-5-fluorophenyl)-(4,4-dimethylcyclohexyl)methyl]propan-1-amine is CCCNC(c1cc(F)ccc1Cl)C1CCC(C)(C)CC1.
What is the InChIKey of N-[(2-chloro-5-fluorophenyl)-(4,4-dimethylcyclohexyl)methyl]propan-1-amine?
The InChIKey is LWECTNRRXJWMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClFN/c1-4-11-21-17(13-7-9-18(2,3)10-8-13)15-12-14(20)5-6-16(15)19/h5-6,12-13,17,21H,4,7-11H2,1-3H3.
What are the key properties of N-[(2-chloro-5-fluorophenyl)-(4,4-dimethylcyclohexyl)methyl]propan-1-amine?
N-[(2-chloro-5-fluorophenyl)-(4,4-dimethylcyclohexyl)methyl]propan-1-amine has a molecular weight of 311.87 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-fluorophenyl)-(4,4-dimethylcyclohexyl)methyl]propan-1-amine is sourced from PubChem (CID 105395058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).