4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid

C12H15ClFNO2 — CID 117403420

IUPAC4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid
SMILESCc1cc(F)c(Cl)c(C(N)CCC(=O)O)c1C
InChIInChI=1S/C12H15ClFNO2/c1-6-5-8(14)12(13)11(7(6)2)9(15)3-4-10(16)17/h5,9H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyCDLMPTISOPGDOH-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.96
Rot. Bonds4

About 4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid

4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid (PubChem CID 117403420) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid
PubChem CID117403420
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid
SMILESCc1cc(F)c(Cl)c(C(N)CCC(=O)O)c1C
InChIInChI=1S/C12H15ClFNO2/c1-6-5-8(14)12(13)11(7(6)2)9(15)3-4-10(16)17/h5,9H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyCDLMPTISOPGDOH-UHFFFAOYSA-N
XLogP2.96
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-4-(3-chloro-2-fluoro-5,6-dimethylphenyl)butanoic acid
CID 117403414
4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid
CID 117408962
4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid
CID 84702865
4-amino-4-(2-fluoro-5-hydroxy-4-methylphenyl)butanoic acid
CID 84791312
4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid
CID 84688291
4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid
CID 84691028
1-(2-chloro-3-fluoro-5,6-dimethylphenyl)ethanol
CID 84671170
4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468254
4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid
CID 84706252
4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid
CID 84691030
4-amino-4-(2,6-difluoro-3-methylsulfonylphenyl)butanoic acid
CID 117473204
4-amino-4-(2,3,6-trifluorophenyl)butanoic acid
CID 117337374

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid (CID 117403420) is 4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid is Cc1cc(F)c(Cl)c(C(N)CCC(=O)O)c1C.
What is the InChIKey of 4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid?
The InChIKey is CDLMPTISOPGDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-6-5-8(14)12(13)11(7(6)2)9(15)3-4-10(16)17/h5,9H,3-4,15H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid?
4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid has a molecular weight of 259.71 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid is sourced from PubChem (CID 117403420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).