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

C13H18Cl2FN — CID 106353786

IUPAC1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentan-3-amine
SMILESCC(C)C(CCCl)NCc1cccc(Cl)c1F
InChIInChI=1S/C13H18Cl2FN/c1-9(2)12(6-7-14)17-8-10-4-3-5-11(15)13(10)16/h3-5,9,12,17H,6-8H2,1-2H3
InChIKeyKKKDSGPAQZMQJE-UHFFFAOYSA-N
MW278.20 g/mol
LogP4.22
Rot. Bonds6

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

1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentan-3-amine (PubChem CID 106353786) has the molecular formula C13H18Cl2FN and a molecular weight of 278.20 g/mol. Its IUPAC name is 1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentan-3-amine.

Molecular Properties

Compound Name1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentan-3-amine
PubChem CID106353786
Molecular FormulaC13H18Cl2FN
Molecular Weight278.20 g/mol
Exact Mass277.08
IUPAC Name1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentan-3-amine
SMILESCC(C)C(CCCl)NCc1cccc(Cl)c1F
InChIInChI=1S/C13H18Cl2FN/c1-9(2)12(6-7-14)17-8-10-4-3-5-11(15)13(10)16/h3-5,9,12,17H,6-8H2,1-2H3
InChIKeyKKKDSGPAQZMQJE-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
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

1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 102859822
3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylpentan-1-ol
CID 103761965
(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 114987154
(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120511133
N-[(3-chloro-2-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 115664149
2-[(3-chloro-2-fluorophenyl)methylamino]-N-methylpropanamide
CID 115695872
3-chloro-N-(1-chloro-4-methylpentan-3-yl)-2-fluorobenzamide
CID 106354949
1-chloro-N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-2-amine
CID 107310019
1-chloro-N-[(4-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353768
1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353720
(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]butan-1-ol
CID 96910008
(1R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 104930243

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentan-3-amine?
The IUPAC name of 1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentan-3-amine (CID 106353786) is 1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentan-3-amine.
What is the SMILES notation for 1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentan-3-amine?
The canonical SMILES for 1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentan-3-amine is CC(C)C(CCCl)NCc1cccc(Cl)c1F.
What is the InChIKey of 1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentan-3-amine?
The InChIKey is KKKDSGPAQZMQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2FN/c1-9(2)12(6-7-14)17-8-10-4-3-5-11(15)13(10)16/h3-5,9,12,17H,6-8H2,1-2H3.
What are the key properties of 1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentan-3-amine?
1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentan-3-amine has a molecular weight of 278.20 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentan-3-amine is sourced from PubChem (CID 106353786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).