1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine

C12H17ClFN — CID 103039245

IUPAC1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine
SMILESCC(C)C(C)(N)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFN/c1-8(2)12(3,15)7-9-4-5-11(14)10(13)6-9/h4-6,8H,7,15H2,1-3H3
InChIKeyMURKPNSTHJOASH-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.39
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine

1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine (PubChem CID 103039245) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine
PubChem CID103039245
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine
SMILESCC(C)C(C)(N)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFN/c1-8(2)12(3,15)7-9-4-5-11(14)10(13)6-9/h4-6,8H,7,15H2,1-3H3
InChIKeyMURKPNSTHJOASH-UHFFFAOYSA-N
XLogP3.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 103038887
1-amino-3-(3-chloro-4-fluorophenyl)-2-methylpropan-2-ol
CID 103039133
1-(3-chloro-4-fluorophenyl)-N,2-dimethylpropan-2-amine
CID 82649708
1-(3-chloro-4-fluorophenyl)-3-ethoxy-2-methylpropan-2-amine
CID 103039293
4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 103042327
1-(3-chloro-4-fluorophenyl)propan-2-amine
CID 55254568
4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene
CID 103042148
2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-N-propan-2-ylpentan-1-amine
CID 103041060
2-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanenitrile
CID 103041867
1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 103040033
1-(3-chloro-4-fluorophenyl)-2-(3,5-difluorophenyl)propan-2-ol
CID 103039094
3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 103041034

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine (CID 103039245) is 1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine is CC(C)C(C)(N)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine?
The InChIKey is MURKPNSTHJOASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-8(2)12(3,15)7-9-4-5-11(14)10(13)6-9/h4-6,8H,7,15H2,1-3H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine?
1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine has a molecular weight of 229.73 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine is sourced from PubChem (CID 103039245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).