N-[[2-(3-bromo-2-fluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine

C17H25BrFN — CID 106647015

IUPACN-[[2-(3-bromo-2-fluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)CC1c1cccc(Br)c1F
InChIInChI=1S/C17H25BrFN/c1-3-9-20-11-13-8-7-12(2)10-15(13)14-5-4-6-16(18)17(14)19/h4-6,12-13,15,20H,3,7-11H2,1-2H3
InChIKeyPXQZMHYSRWULEN-UHFFFAOYSA-N
MW342.30 g/mol
LogP5.11
Rot. Bonds5

About N-[[2-(3-bromo-2-fluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine

N-[[2-(3-bromo-2-fluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine (PubChem CID 106647015) has the molecular formula C17H25BrFN and a molecular weight of 342.30 g/mol. Its IUPAC name is N-[[2-(3-bromo-2-fluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-bromo-2-fluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine
PubChem CID106647015
Molecular FormulaC17H25BrFN
Molecular Weight342.30 g/mol
Exact Mass341.12
IUPAC NameN-[[2-(3-bromo-2-fluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)CC1c1cccc(Br)c1F
InChIInChI=1S/C17H25BrFN/c1-3-9-20-11-13-8-7-12(2)10-15(13)14-5-4-6-16(18)17(14)19/h4-6,12-13,15,20H,3,7-11H2,1-2H3
InChIKeyPXQZMHYSRWULEN-UHFFFAOYSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.30
LogP ≤ 55.11
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-bromo-2-fluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-bromo-2-fluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine (CID 106647015) is N-[[2-(3-bromo-2-fluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-bromo-2-fluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-bromo-2-fluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine is CCCNCC1CCC(C)CC1c1cccc(Br)c1F.
What is the InChIKey of N-[[2-(3-bromo-2-fluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine?
The InChIKey is PXQZMHYSRWULEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFN/c1-3-9-20-11-13-8-7-12(2)10-15(13)14-5-4-6-16(18)17(14)19/h4-6,12-13,15,20H,3,7-11H2,1-2H3.
What are the key properties of N-[[2-(3-bromo-2-fluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine?
N-[[2-(3-bromo-2-fluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine has a molecular weight of 342.30 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromo-2-fluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 106647015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).