N-[[2-(3,5-difluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine

C17H25F2N — CID 81031514

IUPACN-[[2-(3,5-difluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)CC1c1cc(F)cc(F)c1
InChIInChI=1S/C17H25F2N/c1-3-6-20-11-13-5-4-12(2)7-17(13)14-8-15(18)10-16(19)9-14/h8-10,12-13,17,20H,3-7,11H2,1-2H3
InChIKeyZLSXLFORWXHVFV-UHFFFAOYSA-N
MW281.39 g/mol
LogP4.48
Rot. Bonds5

About N-[[2-(3,5-difluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine

N-[[2-(3,5-difluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine (PubChem CID 81031514) has the molecular formula C17H25F2N and a molecular weight of 281.39 g/mol. Its IUPAC name is N-[[2-(3,5-difluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3,5-difluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine
PubChem CID81031514
Molecular FormulaC17H25F2N
Molecular Weight281.39 g/mol
Exact Mass281.20
IUPAC NameN-[[2-(3,5-difluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)CC1c1cc(F)cc(F)c1
InChIInChI=1S/C17H25F2N/c1-3-6-20-11-13-5-4-12(2)7-17(13)14-8-15(18)10-16(19)9-14/h8-10,12-13,17,20H,3-7,11H2,1-2H3
InChIKeyZLSXLFORWXHVFV-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.39
LogP ≤ 54.48
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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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,5-difluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3,5-difluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine (CID 81031514) is N-[[2-(3,5-difluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3,5-difluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3,5-difluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine is CCCNCC1CCC(C)CC1c1cc(F)cc(F)c1.
What is the InChIKey of N-[[2-(3,5-difluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine?
The InChIKey is ZLSXLFORWXHVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N/c1-3-6-20-11-13-5-4-12(2)7-17(13)14-8-15(18)10-16(19)9-14/h8-10,12-13,17,20H,3-7,11H2,1-2H3.
What are the key properties of N-[[2-(3,5-difluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine?
N-[[2-(3,5-difluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine has a molecular weight of 281.39 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,5-difluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 81031514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).