N-[2-(3-chloro-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine

C17H25ClFN — CID 82936250

IUPACN-[2-(3-chloro-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine
SMILESCCCNCC(c1cccc(Cl)c1F)C1CCCCC1
InChIInChI=1S/C17H25ClFN/c1-2-11-20-12-15(13-7-4-3-5-8-13)14-9-6-10-16(18)17(14)19/h6,9-10,13,15,20H,2-5,7-8,11-12H2,1H3
InChIKeyABKIIHHIBCJJEX-UHFFFAOYSA-N
MW297.84 g/mol
LogP5.14
Rot. Bonds6

About N-[2-(3-chloro-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine

N-[2-(3-chloro-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine (PubChem CID 82936250) has the molecular formula C17H25ClFN and a molecular weight of 297.84 g/mol. Its IUPAC name is N-[2-(3-chloro-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-chloro-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine
PubChem CID82936250
Molecular FormulaC17H25ClFN
Molecular Weight297.84 g/mol
Exact Mass297.17
IUPAC NameN-[2-(3-chloro-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine
SMILESCCCNCC(c1cccc(Cl)c1F)C1CCCCC1
InChIInChI=1S/C17H25ClFN/c1-2-11-20-12-15(13-7-4-3-5-8-13)14-9-6-10-16(18)17(14)19/h6,9-10,13,15,20H,2-5,7-8,11-12H2,1H3
InChIKeyABKIIHHIBCJJEX-UHFFFAOYSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.84
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-2-fluorophenyl)-2-cyclohexyl-N-ethylethanamine
CID 82937282
2-(3-chloro-2-fluorophenyl)-2-cyclopentyl-N-(2-methoxyethyl)ethanamine
CID 82936076
N-[2-cyclohexyl-2-(2,6-dichlorophenyl)ethyl]propan-1-amine
CID 82933166
N-[2-cyclohexyl-2-(2-methylphenyl)ethyl]propan-1-amine
CID 82933275
N-[2-cyclopentyl-2-(2,4-dichlorophenyl)ethyl]propan-1-amine
CID 82936979
N-[2-cyclopropyl-2-(2-fluorophenyl)ethyl]propan-1-amine
CID 104819492
1-(3-chloro-2-fluorophenyl)-2-(propylamino)ethanol
CID 114488975
N-[(3-chloro-2-fluorophenyl)-cyclohexylmethyl]ethanamine
CID 64712638
2-cycloheptyl-2-(2,6-dichlorophenyl)-N-ethylethanamine
CID 82933922
N-[(3-chloro-2-fluorophenyl)-(3-methylcyclohexyl)methyl]propan-1-amine
CID 64715701
3-(2-chlorophenyl)-2-cyclopentyl-N-propylpropan-1-amine
CID 82934267
N-[2-cyclopentyl-2-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 82925286

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine?
The IUPAC name of N-[2-(3-chloro-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine (CID 82936250) is N-[2-(3-chloro-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-chloro-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-chloro-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine is CCCNCC(c1cccc(Cl)c1F)C1CCCCC1.
What is the InChIKey of N-[2-(3-chloro-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine?
The InChIKey is ABKIIHHIBCJJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFN/c1-2-11-20-12-15(13-7-4-3-5-8-13)14-9-6-10-16(18)17(14)19/h6,9-10,13,15,20H,2-5,7-8,11-12H2,1H3.
What are the key properties of N-[2-(3-chloro-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine?
N-[2-(3-chloro-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine has a molecular weight of 297.84 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine is sourced from PubChem (CID 82936250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).