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

C12H16Cl2FN — CID 107887465

IUPAC4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutan-1-amine
SMILESCC(CCCl)CNCc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H16Cl2FN/c1-9(4-5-13)7-16-8-10-2-3-11(14)12(15)6-10/h2-3,6,9,16H,4-5,7-8H2,1H3
InChIKeyBWKRLOVTBNVDDK-UHFFFAOYSA-N
MW264.17 g/mol
LogP3.83
Rot. Bonds6

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

4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutan-1-amine (PubChem CID 107887465) has the molecular formula C12H16Cl2FN and a molecular weight of 264.17 g/mol. Its IUPAC name is 4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutan-1-amine
PubChem CID107887465
Molecular FormulaC12H16Cl2FN
Molecular Weight264.17 g/mol
Exact Mass263.06
IUPAC Name4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutan-1-amine
SMILESCC(CCCl)CNCc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H16Cl2FN/c1-9(4-5-13)7-16-8-10-2-3-11(14)12(15)6-10/h2-3,6,9,16H,4-5,7-8H2,1H3
InChIKeyBWKRLOVTBNVDDK-UHFFFAOYSA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 53.83
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

5-[(4-chloro-3-fluorophenyl)methylamino]-4-methylpentan-2-ol
CID 111448821
1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353720
4-chloro-N-[(2,5-dichlorophenyl)methyl]-2-methylbutan-1-amine
CID 66092712
N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 62538415
4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 66089921
4-chloro-N-[(4-methoxyphenyl)methyl]-2-methylbutan-1-amine
CID 66091317
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 106140482
N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588223
methyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate
CID 107887656
4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 81002997
4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine
CID 107887543
3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine
CID 103041347

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutan-1-amine?
The IUPAC name of 4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutan-1-amine (CID 107887465) is 4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutan-1-amine.
What is the SMILES notation for 4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutan-1-amine?
The canonical SMILES for 4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutan-1-amine is CC(CCCl)CNCc1ccc(Cl)c(F)c1.
What is the InChIKey of 4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutan-1-amine?
The InChIKey is BWKRLOVTBNVDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2FN/c1-9(4-5-13)7-16-8-10-2-3-11(14)12(15)6-10/h2-3,6,9,16H,4-5,7-8H2,1H3.
What are the key properties of 4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutan-1-amine?
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutan-1-amine has a molecular weight of 264.17 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutan-1-amine is sourced from PubChem (CID 107887465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).