N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,4-dimethylcyclohexan-1-amine

C16H22Cl2FN — CID 63994308

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,4-dimethylcyclohexan-1-amine
SMILESCC1CCC(NC(C)c2cc(F)c(Cl)cc2Cl)C(C)C1
InChIInChI=1S/C16H22Cl2FN/c1-9-4-5-16(10(2)6-9)20-11(3)12-7-15(19)14(18)8-13(12)17/h7-11,16,20H,4-6H2,1-3H3
InChIKeyRUWVDKYQLWXJRH-UHFFFAOYSA-N
MW318.26 g/mol
LogP5.61
Rot. Bonds3

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,4-dimethylcyclohexan-1-amine

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,4-dimethylcyclohexan-1-amine (PubChem CID 63994308) has the molecular formula C16H22Cl2FN and a molecular weight of 318.26 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,4-dimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,4-dimethylcyclohexan-1-amine
PubChem CID63994308
Molecular FormulaC16H22Cl2FN
Molecular Weight318.26 g/mol
Exact Mass317.11
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,4-dimethylcyclohexan-1-amine
SMILESCC1CCC(NC(C)c2cc(F)c(Cl)cc2Cl)C(C)C1
InChIInChI=1S/C16H22Cl2FN/c1-9-4-5-16(10(2)6-9)20-11(3)12-7-15(19)14(18)8-13(12)17/h7-11,16,20H,4-6H2,1-3H3
InChIKeyRUWVDKYQLWXJRH-UHFFFAOYSA-N
XLogP5.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.26
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,2-dimethylcyclopropan-1-amine
CID 63477411
2,4-dimethyl-N-[(1R)-1-(2-methylphenyl)ethyl]cyclohexan-1-amine
CID 81375454
N-[1-(3-chlorophenyl)ethyl]-2,4-dimethylcyclohexan-1-amine
CID 63994085
N-[1-(2,4-dichlorophenyl)ethyl]-2-methylcyclopropan-1-amine
CID 62397096
(1R)-1-cyclopentyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]ethanamine
CID 81396255
2,4-dimethyl-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexan-1-amine
CID 81349071
N-[1-(2,5-dichlorophenyl)ethyl]-2-methylcyclopentan-1-amine
CID 55193924
N-[(4-chloro-3-fluorophenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 63994116
5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-methylpiperidin-2-one
CID 64654470
N-[1-(4-chlorophenyl)propyl]-2,4-dimethylcyclohexan-1-amine
CID 63994473
4-N-(2,4-dimethylcyclohexyl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 64762403
2,4-dimethyl-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]cyclohexan-1-amine
CID 63996236

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,4-dimethylcyclohexan-1-amine?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,4-dimethylcyclohexan-1-amine (CID 63994308) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,4-dimethylcyclohexan-1-amine.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,4-dimethylcyclohexan-1-amine?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,4-dimethylcyclohexan-1-amine is CC1CCC(NC(C)c2cc(F)c(Cl)cc2Cl)C(C)C1.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,4-dimethylcyclohexan-1-amine?
The InChIKey is RUWVDKYQLWXJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2FN/c1-9-4-5-16(10(2)6-9)20-11(3)12-7-15(19)14(18)8-13(12)17/h7-11,16,20H,4-6H2,1-3H3.
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,4-dimethylcyclohexan-1-amine?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,4-dimethylcyclohexan-1-amine has a molecular weight of 318.26 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,4-dimethylcyclohexan-1-amine is sourced from PubChem (CID 63994308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).