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

C12H16Cl2FN — CID 114859428

IUPAC3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine
SMILESCC(Cl)C(C)(C)NCc1ccc(Cl)cc1F
InChIInChI=1S/C12H16Cl2FN/c1-8(13)12(2,3)16-7-9-4-5-10(14)6-11(9)15/h4-6,8,16H,7H2,1-3H3
InChIKeyVLZZFJFUOQHFTA-UHFFFAOYSA-N
MW264.17 g/mol
LogP3.97
Rot. Bonds4

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

3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine (PubChem CID 114859428) has the molecular formula C12H16Cl2FN and a molecular weight of 264.17 g/mol. Its IUPAC name is 3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine.

Molecular Properties

Compound Name3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine
PubChem CID114859428
Molecular FormulaC12H16Cl2FN
Molecular Weight264.17 g/mol
Exact Mass263.06
IUPAC Name3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine
SMILESCC(Cl)C(C)(C)NCc1ccc(Cl)cc1F
InChIInChI=1S/C12H16Cl2FN/c1-8(13)12(2,3)16-7-9-4-5-10(14)6-11(9)15/h4-6,8,16H,7H2,1-3H3
InChIKeyVLZZFJFUOQHFTA-UHFFFAOYSA-N
XLogP3.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 53.97
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

(2R)-2-N-[(4-chloro-2-fluorophenyl)methyl]propane-1,2-diamine
CID 104868033
1-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-methylpentan-3-amine
CID 106167289
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555
N-[(4-chloro-2-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 114841421
N-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 114841774
2-chloro-N-[(4-chloro-2-fluorophenyl)methyl]butan-1-amine
CID 114859402
methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate
CID 104979957
N-tert-butyl-4-(4-chloro-2-fluorophenyl)-2-methylbutan-1-amine
CID 114860063
3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
CID 114858536
2-(4-chloro-2-fluorophenyl)acetohydrazide
CID 162677805
(1S)-N-[(4-chloro-2-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 104979988
N-[(4-chloro-2-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 114841425

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine?
The IUPAC name of 3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine (CID 114859428) is 3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine.
What is the SMILES notation for 3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine?
The canonical SMILES for 3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine is CC(Cl)C(C)(C)NCc1ccc(Cl)cc1F.
What is the InChIKey of 3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine?
The InChIKey is VLZZFJFUOQHFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2FN/c1-8(13)12(2,3)16-7-9-4-5-10(14)6-11(9)15/h4-6,8,16H,7H2,1-3H3.
What are the key properties of 3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine?
3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine has a molecular weight of 264.17 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine is sourced from PubChem (CID 114859428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).