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

C10H11ClFNO2 — CID 18072403

IUPAC4-(2-chloro-4-fluoroanilino)butanoic acid
SMILESO=C(O)CCCNc1ccc(F)cc1Cl
InChIInChI=1S/C10H11ClFNO2/c11-8-6-7(12)3-4-9(8)13-5-1-2-10(14)15/h3-4,6,13H,1-2,5H2,(H,14,15)
InChIKeyPVTVTWOWVXTIDK-UHFFFAOYSA-N
MW231.65 g/mol
LogP2.76
Rot. Bonds5

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

4-(2-chloro-4-fluoroanilino)butanoic acid (PubChem CID 18072403) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is 4-(2-chloro-4-fluoroanilino)butanoic acid.

Molecular Properties

Compound Name4-(2-chloro-4-fluoroanilino)butanoic acid
PubChem CID18072403
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Name4-(2-chloro-4-fluoroanilino)butanoic acid
SMILESO=C(O)CCCNc1ccc(F)cc1Cl
InChIInChI=1S/C10H11ClFNO2/c11-8-6-7(12)3-4-9(8)13-5-1-2-10(14)15/h3-4,6,13H,1-2,5H2,(H,14,15)
InChIKeyPVTVTWOWVXTIDK-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

methyl 4-(2-chloro-4-fluoroanilino)butanoate
CID 43377980
6-(2-chloro-5-fluoroanilino)hexanoic acid
CID 107528389
4-(2-chloro-4-fluoroanilino)-N'-hydroxybutanimidamide
CID 77028777
4-(3-chloro-2-fluoroanilino)butanoic acid
CID 28969211
3-(2-chloro-4-fluoroanilino)-N-propan-2-ylpropanamide
CID 62623790
4-(2,5-dichloro-4-methylanilino)butanoic acid
CID 104726866
7-(2-cyano-4-fluoroanilino)heptanoic acid
CID 63663443
6-(2-cyano-4-fluoroanilino)hexanoic acid
CID 63663440
3-(2-bromo-4-fluoroanilino)propanoic acid
CID 28939323
4-(3,5-difluoroanilino)butanoic acid
CID 18072381
2-chloro-N-(3-ethoxypropyl)-4-fluoroaniline
CID 65175214
6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid
CID 16782062

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluoroanilino)butanoic acid?
The IUPAC name of 4-(2-chloro-4-fluoroanilino)butanoic acid (CID 18072403) is 4-(2-chloro-4-fluoroanilino)butanoic acid.
What is the SMILES notation for 4-(2-chloro-4-fluoroanilino)butanoic acid?
The canonical SMILES for 4-(2-chloro-4-fluoroanilino)butanoic acid is O=C(O)CCCNc1ccc(F)cc1Cl.
What is the InChIKey of 4-(2-chloro-4-fluoroanilino)butanoic acid?
The InChIKey is PVTVTWOWVXTIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2/c11-8-6-7(12)3-4-9(8)13-5-1-2-10(14)15/h3-4,6,13H,1-2,5H2,(H,14,15).
What are the key properties of 4-(2-chloro-4-fluoroanilino)butanoic acid?
4-(2-chloro-4-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-(2-chloro-4-fluoroanilino)butanoic acid is sourced from PubChem (CID 18072403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).