N-chloro-3-(3-fluorophenyl)-4-methylpentan-1-amine

C12H17ClFN — CID 154525858

IUPACN-chloro-3-(3-fluorophenyl)-4-methylpentan-1-amine
SMILESCC(C)C(CCNCl)c1cccc(F)c1
InChIInChI=1S/C12H17ClFN/c1-9(2)12(6-7-15-13)10-4-3-5-11(14)8-10/h3-5,8-9,12,15H,6-7H2,1-2H3
InChIKeyVWJXAGKZSZCZQB-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.70
Rot. Bonds5

About N-chloro-3-(3-fluorophenyl)-4-methylpentan-1-amine

N-chloro-3-(3-fluorophenyl)-4-methylpentan-1-amine (PubChem CID 154525858) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is N-chloro-3-(3-fluorophenyl)-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-chloro-3-(3-fluorophenyl)-4-methylpentan-1-amine
PubChem CID154525858
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC NameN-chloro-3-(3-fluorophenyl)-4-methylpentan-1-amine
SMILESCC(C)C(CCNCl)c1cccc(F)c1
InChIInChI=1S/C12H17ClFN/c1-9(2)12(6-7-15-13)10-4-3-5-11(14)8-10/h3-5,8-9,12,15H,6-7H2,1-2H3
InChIKeyVWJXAGKZSZCZQB-UHFFFAOYSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-3-(2-methylpentan-3-yl)benzene
CID 20795498
2-(3-fluorophenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 66243831
(2S)-N-chloro-4,4-bis(3-fluorophenyl)butan-2-amine
CID 89334160
2-(3-fluorophenyl)-3-methylhexan-1-ol
CID 107894996
1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene
CID 168850046
3-(3-fluorophenyl)-N-methylpentan-2-amine
CID 114873130
1-(3-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine
CID 116905619
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155543
(2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol
CID 96787699
2-(3-fluorophenyl)-N,3-dimethylpentan-1-amine
CID 79446365
(3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
CID 97103906
3,3-diethoxy-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine
CID 81365209

Frequently Asked Questions

What is the IUPAC name of N-chloro-3-(3-fluorophenyl)-4-methylpentan-1-amine?
The IUPAC name of N-chloro-3-(3-fluorophenyl)-4-methylpentan-1-amine (CID 154525858) is N-chloro-3-(3-fluorophenyl)-4-methylpentan-1-amine.
What is the SMILES notation for N-chloro-3-(3-fluorophenyl)-4-methylpentan-1-amine?
The canonical SMILES for N-chloro-3-(3-fluorophenyl)-4-methylpentan-1-amine is CC(C)C(CCNCl)c1cccc(F)c1.
What is the InChIKey of N-chloro-3-(3-fluorophenyl)-4-methylpentan-1-amine?
The InChIKey is VWJXAGKZSZCZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-9(2)12(6-7-15-13)10-4-3-5-11(14)8-10/h3-5,8-9,12,15H,6-7H2,1-2H3.
What are the key properties of N-chloro-3-(3-fluorophenyl)-4-methylpentan-1-amine?
N-chloro-3-(3-fluorophenyl)-4-methylpentan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-3-(3-fluorophenyl)-4-methylpentan-1-amine is sourced from PubChem (CID 154525858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).