4-(3-fluorophenyl)-3-(pentylamino)benzoic acid

C18H20FNO2 — CID 126635244

IUPAC4-(3-fluorophenyl)-3-(pentylamino)benzoic acid
SMILESCCCCCNc1cc(C(=O)O)ccc1-c1cccc(F)c1
InChIInChI=1S/C18H20FNO2/c1-2-3-4-10-20-17-12-14(18(21)22)8-9-16(17)13-6-5-7-15(19)11-13/h5-9,11-12,20H,2-4,10H2,1H3,(H,21,22)
InChIKeySEZIFWBLDWYLTR-UHFFFAOYSA-N
MW301.36 g/mol
LogP4.79
Rot. Bonds7

About 4-(3-fluorophenyl)-3-(pentylamino)benzoic acid

4-(3-fluorophenyl)-3-(pentylamino)benzoic acid (PubChem CID 126635244) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-3-(pentylamino)benzoic acid.

Molecular Properties

Compound Name4-(3-fluorophenyl)-3-(pentylamino)benzoic acid
PubChem CID126635244
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Name4-(3-fluorophenyl)-3-(pentylamino)benzoic acid
SMILESCCCCCNc1cc(C(=O)O)ccc1-c1cccc(F)c1
InChIInChI=1S/C18H20FNO2/c1-2-3-4-10-20-17-12-14(18(21)22)8-9-16(17)13-6-5-7-15(19)11-13/h5-9,11-12,20H,2-4,10H2,1H3,(H,21,22)
InChIKeySEZIFWBLDWYLTR-UHFFFAOYSA-N
XLogP4.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-fluorophenyl)-3-(pentylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-3-(heptylamino)benzoic acid
CID 43728150
4-(methylamino)-3-(pentylamino)benzoic acid
CID 18929721
3-hydroxy-4-(octylamino)benzoic acid
CID 22040304
4-fluoro-3-(3-fluorophenyl)benzoic acid
CID 46312321
4-ethyl-3-[2-(3-fluorophenyl)-5-methylsulfinylanilino]sulfanylbenzoic acid
CID 155279870
5-bromo-N-pentyl-2-phenylaniline
CID 156564317
3-ethylsulfonyl-4-(hexylamino)benzoic acid
CID 165109851
3-(3-fluorophenyl)-4-methoxybenzoic acid
CID 39349091
methyl 4-fluoro-3-(pentylamino)benzoate
CID 43684380
3-fluoro-N-octadecylbenzamide
CID 91711883
4-(hexadec-4-enylamino)-3-methylbenzoic acid
CID 54038503
4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid
CID 20536479

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-3-(pentylamino)benzoic acid?
The IUPAC name of 4-(3-fluorophenyl)-3-(pentylamino)benzoic acid (CID 126635244) is 4-(3-fluorophenyl)-3-(pentylamino)benzoic acid.
What is the SMILES notation for 4-(3-fluorophenyl)-3-(pentylamino)benzoic acid?
The canonical SMILES for 4-(3-fluorophenyl)-3-(pentylamino)benzoic acid is CCCCCNc1cc(C(=O)O)ccc1-c1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenyl)-3-(pentylamino)benzoic acid?
The InChIKey is SEZIFWBLDWYLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-2-3-4-10-20-17-12-14(18(21)22)8-9-16(17)13-6-5-7-15(19)11-13/h5-9,11-12,20H,2-4,10H2,1H3,(H,21,22).
What are the key properties of 4-(3-fluorophenyl)-3-(pentylamino)benzoic acid?
4-(3-fluorophenyl)-3-(pentylamino)benzoic acid has a molecular weight of 301.36 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-3-(pentylamino)benzoic acid is sourced from PubChem (CID 126635244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).