4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentanoic acid

C13H17ClFNO2 — CID 66089545

IUPAC4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentanoic acid
SMILESCC(C)(N)C(C)(CC(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO2/c1-12(2,16)13(3,7-11(17)18)8-4-5-10(15)9(14)6-8/h4-6H,7,16H2,1-3H3,(H,17,18)
InChIKeyXHDCSXMXCVKZHE-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.95
Rot. Bonds4

About 4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentanoic acid

4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentanoic acid (PubChem CID 66089545) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.74 g/mol. Its IUPAC name is 4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentanoic acid.

Molecular Properties

Compound Name4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentanoic acid
PubChem CID66089545
Molecular FormulaC13H17ClFNO2
Molecular Weight273.74 g/mol
Exact Mass273.09
IUPAC Name4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentanoic acid
SMILESCC(C)(N)C(C)(CC(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO2/c1-12(2,16)13(3,7-11(17)18)8-4-5-10(15)9(14)6-8/h4-6H,7,16H2,1-3H3,(H,17,18)
InChIKeyXHDCSXMXCVKZHE-UHFFFAOYSA-N
XLogP2.95
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentan-1-ol
CID 66091208
3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)butanoic acid
CID 64528554
3-(3-chloro-4-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 64527170
3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid
CID 64529090
4-amino-3-(2,5-difluorophenyl)-3,4-dimethylpentanoic acid
CID 66089778
4-amino-3,4-dimethyl-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66090950
2-(2-chloroanilino)-2-(3-chloro-4-fluorophenyl)propanamide
CID 60996580
2-(3-chloro-4-fluorophenyl)-2,2-difluoroacetic acid
CID 39058327
2-chloro-1-fluoro-4-(2-fluoropropan-2-yl)benzene
CID 84662941
2-(3-chloro-4-fluorophenyl)-2-(cyclopropylmethylamino)propanamide
CID 54889480
2-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanamide
CID 54891418
4-amino-3-(5-chlorothiophen-2-yl)-3,4-dimethylpentanoic acid
CID 66090953

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentanoic acid?
The IUPAC name of 4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentanoic acid (CID 66089545) is 4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentanoic acid.
What is the SMILES notation for 4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentanoic acid?
The canonical SMILES for 4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentanoic acid is CC(C)(N)C(C)(CC(=O)O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentanoic acid?
The InChIKey is XHDCSXMXCVKZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-12(2,16)13(3,7-11(17)18)8-4-5-10(15)9(14)6-8/h4-6H,7,16H2,1-3H3,(H,17,18).
What are the key properties of 4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentanoic acid?
4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentanoic acid has a molecular weight of 273.74 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentanoic acid is sourced from PubChem (CID 66089545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).