3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid

C14H19ClFNO2 — CID 82318103

IUPAC3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid
SMILESCCCCCN(CCC(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H19ClFNO2/c1-2-3-4-8-17(9-7-14(18)19)11-5-6-13(16)12(15)10-11/h5-6,10H,2-4,7-9H2,1H3,(H,18,19)
InChIKeyDYLGWAMYZPWTSU-UHFFFAOYSA-N
MW287.76 g/mol
LogP3.95
Rot. Bonds8

About 3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid

3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid (PubChem CID 82318103) has the molecular formula C14H19ClFNO2 and a molecular weight of 287.76 g/mol. Its IUPAC name is 3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid
PubChem CID82318103
Molecular FormulaC14H19ClFNO2
Molecular Weight287.76 g/mol
Exact Mass287.11
IUPAC Name3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid
SMILESCCCCCN(CCC(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H19ClFNO2/c1-2-3-4-8-17(9-7-14(18)19)11-5-6-13(16)12(15)10-11/h5-6,10H,2-4,7-9H2,1H3,(H,18,19)
InChIKeyDYLGWAMYZPWTSU-UHFFFAOYSA-N
XLogP3.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.76
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid
CID 82317933
3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid
CID 82319440
3-(N-pentyl-4-propan-2-ylanilino)propanoic acid
CID 82318132
4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid
CID 82320137
3-(N-butyl-2,5-dichloroanilino)propanoic acid
CID 82317973
4-[2-carboxyethyl(hexyl)amino]benzoic acid
CID 82318275
2-(4-chloro-N-pentylanilino)acetic acid
CID 60834965
2-(4-chloro-N-hexylanilino)acetic acid
CID 60834817
N-butyl-3-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-methylpropanamide
CID 113144275
4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684
3-(N-butyl-2-fluoroanilino)propanoic acid
CID 82317948
3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid
CID 50893221

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid?
The IUPAC name of 3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid (CID 82318103) is 3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid.
What is the SMILES notation for 3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid?
The canonical SMILES for 3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid is CCCCCN(CCC(=O)O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid?
The InChIKey is DYLGWAMYZPWTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO2/c1-2-3-4-8-17(9-7-14(18)19)11-5-6-13(16)12(15)10-11/h5-6,10H,2-4,7-9H2,1H3,(H,18,19).
What are the key properties of 3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid?
3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid has a molecular weight of 287.76 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid is sourced from PubChem (CID 82318103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).