1-(2-chloro-3-fluorophenyl)-N,2-dimethylbutan-1-amine

C12H17ClFN — CID 105017259

IUPAC1-(2-chloro-3-fluorophenyl)-N,2-dimethylbutan-1-amine
SMILESCCC(C)C(NC)c1cccc(F)c1Cl
InChIInChI=1S/C12H17ClFN/c1-4-8(2)12(15-3)9-6-5-7-10(14)11(9)13/h5-8,12,15H,4H2,1-3H3
InChIKeyWWXOTCOJPYPVIR-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.79
Rot. Bonds4

About 1-(2-chloro-3-fluorophenyl)-N,2-dimethylbutan-1-amine

1-(2-chloro-3-fluorophenyl)-N,2-dimethylbutan-1-amine (PubChem CID 105017259) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-N,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-N,2-dimethylbutan-1-amine
PubChem CID105017259
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name1-(2-chloro-3-fluorophenyl)-N,2-dimethylbutan-1-amine
SMILESCCC(C)C(NC)c1cccc(F)c1Cl
InChIInChI=1S/C12H17ClFN/c1-4-8(2)12(15-3)9-6-5-7-10(14)11(9)13/h5-8,12,15H,4H2,1-3H3
InChIKeyWWXOTCOJPYPVIR-UHFFFAOYSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-3-fluorophenyl)-N-ethyl-2-methylbutan-1-amine
CID 105017361
1-(2-bromo-3-fluorophenyl)-N,2-dimethylbutan-1-amine
CID 105017295
1-(2-chloro-3-fluorophenyl)-N-ethyl-2-methylpentan-1-amine
CID 107893373
1-(4-butan-2-ylphenyl)-1-(2-chloro-3-fluorophenyl)-N-methylmethanamine
CID 81454136
1-(2-bromo-3-fluorophenyl)-N,2-dimethylpentan-1-amine
CID 107893716
(2R)-2-(2-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 130642132
1-(2-bromo-3-fluorophenyl)-N-ethyl-2-methylbutan-1-amine
CID 105017616
1-(2-ethoxyphenyl)-N,2-dimethylbutan-1-amine
CID 63717044
2-chloro-1-fluoro-3-pentan-2-ylbenzene
CID 166688461
1,2-bis(2-chloro-3-fluorophenyl)-N-methylethanamine
CID 105032290
1-(2-bromo-3-fluorophenyl)-N,2-dimethylpropan-1-amine
CID 114978285
1-(2-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 83700875

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-N,2-dimethylbutan-1-amine?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-N,2-dimethylbutan-1-amine (CID 105017259) is 1-(2-chloro-3-fluorophenyl)-N,2-dimethylbutan-1-amine.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-N,2-dimethylbutan-1-amine?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-N,2-dimethylbutan-1-amine is CCC(C)C(NC)c1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-N,2-dimethylbutan-1-amine?
The InChIKey is WWXOTCOJPYPVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-4-8(2)12(15-3)9-6-5-7-10(14)11(9)13/h5-8,12,15H,4H2,1-3H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-N,2-dimethylbutan-1-amine?
1-(2-chloro-3-fluorophenyl)-N,2-dimethylbutan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorophenyl)-N,2-dimethylbutan-1-amine is sourced from PubChem (CID 105017259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).