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

C13H18Cl2FN — CID 106140482

IUPAC4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
SMILESCC(C)(CCCl)CNCc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H18Cl2FN/c1-13(2,5-6-14)9-17-8-10-3-4-11(15)12(16)7-10/h3-4,7,17H,5-6,8-9H2,1-2H3
InChIKeyDUYQNVMOZBOHNO-UHFFFAOYSA-N
MW278.20 g/mol
LogP4.22
Rot. Bonds6

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

4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine (PubChem CID 106140482) has the molecular formula C13H18Cl2FN and a molecular weight of 278.20 g/mol. Its IUPAC name is 4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
PubChem CID106140482
Molecular FormulaC13H18Cl2FN
Molecular Weight278.20 g/mol
Exact Mass277.08
IUPAC Name4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
SMILESCC(C)(CCCl)CNCc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H18Cl2FN/c1-13(2,5-6-14)9-17-8-10-3-4-11(15)12(16)7-10/h3-4,7,17H,5-6,8-9H2,1-2H3
InChIKeyDUYQNVMOZBOHNO-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

N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2,2-dimethylbutan-1-amine
CID 106140108
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine
CID 114148969
4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine
CID 106140086
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 107887465
6-[(4-chloro-3-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 106468535
4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine
CID 106140076
N-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentan-2-amine
CID 115621691
N-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204388
3-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 111469040
5-[(3-fluoro-4-methylphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897533
2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol
CID 113245011
N-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)aniline
CID 107887420

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine?
The IUPAC name of 4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine (CID 106140482) is 4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine.
What is the SMILES notation for 4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine?
The canonical SMILES for 4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine is CC(C)(CCCl)CNCc1ccc(Cl)c(F)c1.
What is the InChIKey of 4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine?
The InChIKey is DUYQNVMOZBOHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2FN/c1-13(2,5-6-14)9-17-8-10-3-4-11(15)12(16)7-10/h3-4,7,17H,5-6,8-9H2,1-2H3.
What are the key properties of 4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine?
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-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 4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 106140482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).