4-amino-4-[2-chloro-4-(difluoromethyl)phenyl]butanoic acid

C11H12ClF2NO2 — CID 117413959

IUPAC4-amino-4-[2-chloro-4-(difluoromethyl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccc(C(F)F)cc1Cl
InChIInChI=1S/C11H12ClF2NO2/c12-8-5-6(11(13)14)1-2-7(8)9(15)3-4-10(16)17/h1-2,5,9,11H,3-4,15H2,(H,16,17)
InChIKeyIEWJJKCDXGXMJF-UHFFFAOYSA-N
MW263.67 g/mol
LogP3.14
Rot. Bonds5

About 4-amino-4-[2-chloro-4-(difluoromethyl)phenyl]butanoic acid

4-amino-4-[2-chloro-4-(difluoromethyl)phenyl]butanoic acid (PubChem CID 117413959) has the molecular formula C11H12ClF2NO2 and a molecular weight of 263.67 g/mol. Its IUPAC name is 4-amino-4-[2-chloro-4-(difluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[2-chloro-4-(difluoromethyl)phenyl]butanoic acid
PubChem CID117413959
Molecular FormulaC11H12ClF2NO2
Molecular Weight263.67 g/mol
Exact Mass263.05
IUPAC Name4-amino-4-[2-chloro-4-(difluoromethyl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccc(C(F)F)cc1Cl
InChIInChI=1S/C11H12ClF2NO2/c12-8-5-6(11(13)14)1-2-7(8)9(15)3-4-10(16)17/h1-2,5,9,11H,3-4,15H2,(H,16,17)
InChIKeyIEWJJKCDXGXMJF-UHFFFAOYSA-N
XLogP3.14
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.67
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid
CID 84695091
4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid
CID 117401237
4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid
CID 117419042
4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 117460388
4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid
CID 117472459
5-amino-4-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)pentanoic acid
CID 76834841
4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid
CID 117471187
4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112511871
4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid
CID 84714295
4-amino-4-(2-bromo-3-chlorophenyl)butanoic acid
CID 117472463
4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid
CID 117323405
2-[2-chloro-4-(difluoromethyl)phenyl]propan-1-amine
CID 117313656

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[2-chloro-4-(difluoromethyl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[2-chloro-4-(difluoromethyl)phenyl]butanoic acid (CID 117413959) is 4-amino-4-[2-chloro-4-(difluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[2-chloro-4-(difluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[2-chloro-4-(difluoromethyl)phenyl]butanoic acid is NC(CCC(=O)O)c1ccc(C(F)F)cc1Cl.
What is the InChIKey of 4-amino-4-[2-chloro-4-(difluoromethyl)phenyl]butanoic acid?
The InChIKey is IEWJJKCDXGXMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO2/c12-8-5-6(11(13)14)1-2-7(8)9(15)3-4-10(16)17/h1-2,5,9,11H,3-4,15H2,(H,16,17).
What are the key properties of 4-amino-4-[2-chloro-4-(difluoromethyl)phenyl]butanoic acid?
4-amino-4-[2-chloro-4-(difluoromethyl)phenyl]butanoic acid has a molecular weight of 263.67 g/mol, XLogP of 3.14, 5 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-4-(difluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 117413959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).