4-(3-chloro-2-fluoroanilino)butanoic acid

C10H11ClFNO2 — CID 28969211

IUPAC4-(3-chloro-2-fluoroanilino)butanoic acid
SMILESO=C(O)CCCNc1cccc(Cl)c1F
InChIInChI=1S/C10H11ClFNO2/c11-7-3-1-4-8(10(7)12)13-6-2-5-9(14)15/h1,3-4,13H,2,5-6H2,(H,14,15)
InChIKeyUTKNPMQWWRFWJU-UHFFFAOYSA-N
MW231.65 g/mol
LogP2.76
Rot. Bonds5

About 4-(3-chloro-2-fluoroanilino)butanoic acid

4-(3-chloro-2-fluoroanilino)butanoic acid (PubChem CID 28969211) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is 4-(3-chloro-2-fluoroanilino)butanoic acid.

Molecular Properties

Compound Name4-(3-chloro-2-fluoroanilino)butanoic acid
PubChem CID28969211
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Name4-(3-chloro-2-fluoroanilino)butanoic acid
SMILESO=C(O)CCCNc1cccc(Cl)c1F
InChIInChI=1S/C10H11ClFNO2/c11-7-3-1-4-8(10(7)12)13-6-2-5-9(14)15/h1,3-4,13H,2,5-6H2,(H,14,15)
InChIKeyUTKNPMQWWRFWJU-UHFFFAOYSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.65
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-chloro-2-fluoroanilino)-5-oxopentanoic acid
CID 43396608
5-(2,3-dichloroanilino)pentanoic acid
CID 28972138
4-(2-chloro-4-fluoroanilino)butanoic acid
CID 18072403
3-chloro-2-fluoro-N-octylaniline
CID 43129398
2-[2-[(3-chloro-2-fluoroanilino)methyl]phenyl]acetic acid
CID 115461558
3-[(3-chloro-2-fluorophenyl)sulfamoyl]propanoic acid
CID 28969153
4-(2,6-difluoroanilino)butanoic acid
CID 28974618
3-chloro-N-(3-chloro-2-fluorophenyl)propanamide
CID 28830698
4-[[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid
CID 122010326
4-[2-(trifluoromethyl)anilino]butanoic acid
CID 18071647
6-[(3-chloro-2-fluorobenzoyl)amino]-4,4-dimethylhexanoic acid
CID 81266022
6-(2-chloro-5-fluoroanilino)hexanoic acid
CID 107528389

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluoroanilino)butanoic acid?
The IUPAC name of 4-(3-chloro-2-fluoroanilino)butanoic acid (CID 28969211) is 4-(3-chloro-2-fluoroanilino)butanoic acid.
What is the SMILES notation for 4-(3-chloro-2-fluoroanilino)butanoic acid?
The canonical SMILES for 4-(3-chloro-2-fluoroanilino)butanoic acid is O=C(O)CCCNc1cccc(Cl)c1F.
What is the InChIKey of 4-(3-chloro-2-fluoroanilino)butanoic acid?
The InChIKey is UTKNPMQWWRFWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2/c11-7-3-1-4-8(10(7)12)13-6-2-5-9(14)15/h1,3-4,13H,2,5-6H2,(H,14,15).
What are the key properties of 4-(3-chloro-2-fluoroanilino)butanoic acid?
4-(3-chloro-2-fluoroanilino)butanoic acid has a molecular weight of 231.65 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluoroanilino)butanoic acid is sourced from PubChem (CID 28969211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).