4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid

C10H11ClFNO2 — CID 84695091

IUPAC4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid
SMILESNC(CCC(=O)O)c1ccc(F)cc1Cl
InChIInChI=1S/C10H11ClFNO2/c11-8-5-6(12)1-2-7(8)9(13)3-4-10(14)15/h1-2,5,9H,3-4,13H2,(H,14,15)
InChIKeyJUIHAPRCQJCPJI-UHFFFAOYSA-N
MW231.65 g/mol
LogP2.34
Rot. Bonds4

About 4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid

4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid (PubChem CID 84695091) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is 4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid
PubChem CID84695091
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Name4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid
SMILESNC(CCC(=O)O)c1ccc(F)cc1Cl
InChIInChI=1S/C10H11ClFNO2/c11-8-5-6(12)1-2-7(8)9(13)3-4-10(14)15/h1-2,5,9H,3-4,13H2,(H,14,15)
InChIKeyJUIHAPRCQJCPJI-UHFFFAOYSA-N
XLogP2.34
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.65
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-4-[2-chloro-4-(difluoromethyl)phenyl]butanoic acid
CID 117413959
4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid
CID 117419042
(5S)-5-amino-5-(2,4-difluorophenyl)pentanoic acid
CID 28931114
(1R)-1-(2-chloro-4-fluorophenyl)pentane-1,5-diamine
CID 171204201
(2S)-2-amino-2-(2-chloro-4-fluorophenyl)acetic acid
CID 66510702
1-(2-chloro-4-fluorophenyl)ethane-1,2-diamine
CID 55270283
(1S)-1-(2-chloro-4-fluorophenyl)hexan-1-amine
CID 171223780
1-(2-chloro-4-fluorophenyl)-3-methylsulfonylpropan-1-amine
CID 62944368
methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate
CID 103694392
4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid
CID 84714295
4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid
CID 117472459
1-(2-chloro-4-fluorophenyl)-3-methylbutan-1-amine
CID 62945198

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid (CID 84695091) is 4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid is NC(CCC(=O)O)c1ccc(F)cc1Cl.
What is the InChIKey of 4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid?
The InChIKey is JUIHAPRCQJCPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2/c11-8-5-6(12)1-2-7(8)9(13)3-4-10(14)15/h1-2,5,9H,3-4,13H2,(H,14,15).
What are the key properties of 4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid?
4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid has a molecular weight of 231.65 g/mol, XLogP of 2.34, 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-4-fluorophenyl)butanoic acid is sourced from PubChem (CID 84695091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).