1-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylpentan-3-amine

C13H18Cl2FN — CID 106167289

IUPAC1-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylpentan-3-amine
SMILESCCC(C)(CCCl)NCc1ccc(Cl)cc1F
InChIInChI=1S/C13H18Cl2FN/c1-3-13(2,6-7-14)17-9-10-4-5-11(15)8-12(10)16/h4-5,8,17H,3,6-7,9H2,1-2H3
InChIKeyAYISJKXWKFMXLM-UHFFFAOYSA-N
MW278.20 g/mol
LogP4.37
Rot. Bonds6

About 1-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylpentan-3-amine

1-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylpentan-3-amine (PubChem CID 106167289) has the molecular formula C13H18Cl2FN and a molecular weight of 278.20 g/mol. Its IUPAC name is 1-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylpentan-3-amine.

Molecular Properties

Compound Name1-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylpentan-3-amine
PubChem CID106167289
Molecular FormulaC13H18Cl2FN
Molecular Weight278.20 g/mol
Exact Mass277.08
IUPAC Name1-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylpentan-3-amine
SMILESCCC(C)(CCCl)NCc1ccc(Cl)cc1F
InChIInChI=1S/C13H18Cl2FN/c1-3-13(2,6-7-14)17-9-10-4-5-11(15)8-12(10)16/h4-5,8,17H,3,6-7,9H2,1-2H3
InChIKeyAYISJKXWKFMXLM-UHFFFAOYSA-N
XLogP4.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine
CID 114859428
3-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpentan-1-ol
CID 103768781
1-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpentan-3-amine
CID 106167439
N-benzyl-1-chloro-3-methylpentan-3-amine
CID 106167062
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine
CID 115762196
N-[(2,4-difluorophenyl)methyl]-2-dimethylsilylbutan-2-amine
CID 150488514
2-[(2,5-dichlorophenyl)methylamino]-2-methylbutan-1-ol
CID 65317553
N-[(6-chloro-1H-indol-3-yl)methyl]-3-methylpentan-3-amine
CID 106328237
4-chloro-1-(2-ethyl-2-methylbutyl)-2-fluorobenzene
CID 70931596
1-chloro-3-methyl-N-(quinolin-2-ylmethyl)pentan-3-amine
CID 114152911
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555
N-[(4-chloro-2-methylphenyl)methyl]-2-methylbutan-2-amine
CID 104854099

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylpentan-3-amine?
The IUPAC name of 1-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylpentan-3-amine (CID 106167289) is 1-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylpentan-3-amine.
What is the SMILES notation for 1-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylpentan-3-amine?
The canonical SMILES for 1-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylpentan-3-amine is CCC(C)(CCCl)NCc1ccc(Cl)cc1F.
What is the InChIKey of 1-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylpentan-3-amine?
The InChIKey is AYISJKXWKFMXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2FN/c1-3-13(2,6-7-14)17-9-10-4-5-11(15)8-12(10)16/h4-5,8,17H,3,6-7,9H2,1-2H3.
What are the key properties of 1-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylpentan-3-amine?
1-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylpentan-3-amine has a molecular weight of 278.20 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylpentan-3-amine is sourced from PubChem (CID 106167289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).