4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid

C11H13ClFNO3 — CID 117408962

IUPAC4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid
SMILESCc1c(F)cc(Cl)c(O)c1C(N)CCC(=O)O
InChIInChI=1S/C11H13ClFNO3/c1-5-7(13)4-6(12)11(17)10(5)8(14)2-3-9(15)16/h4,8,17H,2-3,14H2,1H3,(H,15,16)
InChIKeyCNPLBVMEQCGOQV-UHFFFAOYSA-N
MW261.68 g/mol
LogP2.36
Rot. Bonds4

About 4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid

4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid (PubChem CID 117408962) has the molecular formula C11H13ClFNO3 and a molecular weight of 261.68 g/mol. Its IUPAC name is 4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid
PubChem CID117408962
Molecular FormulaC11H13ClFNO3
Molecular Weight261.68 g/mol
Exact Mass261.06
IUPAC Name4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid
SMILESCc1c(F)cc(Cl)c(O)c1C(N)CCC(=O)O
InChIInChI=1S/C11H13ClFNO3/c1-5-7(13)4-6(12)11(17)10(5)8(14)2-3-9(15)16/h4,8,17H,2-3,14H2,1H3,(H,15,16)
InChIKeyCNPLBVMEQCGOQV-UHFFFAOYSA-N
XLogP2.36
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid
CID 117403420
4-amino-4-(3-chloro-2-fluoro-5,6-dimethylphenyl)butanoic acid
CID 117403414
4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid
CID 84688291
3-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid
CID 84696203
4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid
CID 117419042
2-(1-aminopropan-2-yl)-6-chloro-4-fluoro-3-methylphenol
CID 117310420
4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid
CID 84702865
4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid
CID 84706252
4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid
CID 117406577
4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid
CID 84691028
4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid
CID 117464407
4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid
CID 84691030

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid (CID 117408962) is 4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid is Cc1c(F)cc(Cl)c(O)c1C(N)CCC(=O)O.
What is the InChIKey of 4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid?
The InChIKey is CNPLBVMEQCGOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO3/c1-5-7(13)4-6(12)11(17)10(5)8(14)2-3-9(15)16/h4,8,17H,2-3,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid?
4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid has a molecular weight of 261.68 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid is sourced from PubChem (CID 117408962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).