5-[3-[ethyl(naphthalen-1-yl)amino]propyl]-2-fluorobenzoic acid

C22H22FNO2 — CID 67532479

IUPAC5-[3-[ethyl(naphthalen-1-yl)amino]propyl]-2-fluorobenzoic acid
SMILESCCN(CCCc1ccc(F)c(C(=O)O)c1)c1cccc2ccccc12
InChIInChI=1S/C22H22FNO2/c1-2-24(21-11-5-9-17-8-3-4-10-18(17)21)14-6-7-16-12-13-20(23)19(15-16)22(25)26/h3-5,8-13,15H,2,6-7,14H2,1H3,(H,25,26)
InChIKeyHTIJWPUMKWTQQR-UHFFFAOYSA-N
MW351.42 g/mol
LogP5.14
Rot. Bonds7

About 5-[3-[ethyl(naphthalen-1-yl)amino]propyl]-2-fluorobenzoic acid

5-[3-[ethyl(naphthalen-1-yl)amino]propyl]-2-fluorobenzoic acid (PubChem CID 67532479) has the molecular formula C22H22FNO2 and a molecular weight of 351.42 g/mol. Its IUPAC name is 5-[3-[ethyl(naphthalen-1-yl)amino]propyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[3-[ethyl(naphthalen-1-yl)amino]propyl]-2-fluorobenzoic acid
PubChem CID67532479
Molecular FormulaC22H22FNO2
Molecular Weight351.42 g/mol
Exact Mass351.16
IUPAC Name5-[3-[ethyl(naphthalen-1-yl)amino]propyl]-2-fluorobenzoic acid
SMILESCCN(CCCc1ccc(F)c(C(=O)O)c1)c1cccc2ccccc12
InChIInChI=1S/C22H22FNO2/c1-2-24(21-11-5-9-17-8-3-4-10-18(17)21)14-6-7-16-12-13-20(23)19(15-16)22(25)26/h3-5,8-13,15H,2,6-7,14H2,1H3,(H,25,26)
InChIKeyHTIJWPUMKWTQQR-UHFFFAOYSA-N
XLogP5.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.42
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-[3-[ethyl(naphthalen-1-yl)amino]propyl]-2-fluorobenzoic 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

5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid
CID 107880589
6-[ethyl(naphthalen-1-yl)amino]hexan-3-one
CID 106801134
methyl 2-[3-[ethyl(naphthalen-1-yl)amino]propyl]benzoate
CID 91341170
5-[2-(dimethylamino)ethyl]-2-fluorobenzoic acid
CID 105464870
2-fluoro-5-(2-hydroxyethyl)benzoic acid
CID 2774487
methyl 3-[[4-[4-[3-[ethyl(naphthalen-1-yl)amino]propyl]phenyl]oxane-4-carbonyl]amino]propanoate
CID 67531868
2-[3-(diethylamino)propyl-ethylamino]benzoic acid
CID 102994009
N,N,N'-triethyl-N'-naphthalen-1-ylethane-1,2-diamine
CID 3028375
6-(dibutylamino)naphthalene-1-carboxylic acid
CID 69135598
4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789
potassium 3-[ethyl(naphthalen-1-yl)amino]prop-1-en-2-yl-trifluoroboranuide
CID 106745593
2-[butyl(ethyl)amino]quinoline-3-carboxylic acid
CID 28952092

Frequently Asked Questions

What is the IUPAC name of 5-[3-[ethyl(naphthalen-1-yl)amino]propyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[3-[ethyl(naphthalen-1-yl)amino]propyl]-2-fluorobenzoic acid (CID 67532479) is 5-[3-[ethyl(naphthalen-1-yl)amino]propyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[3-[ethyl(naphthalen-1-yl)amino]propyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[3-[ethyl(naphthalen-1-yl)amino]propyl]-2-fluorobenzoic acid is CCN(CCCc1ccc(F)c(C(=O)O)c1)c1cccc2ccccc12.
What is the InChIKey of 5-[3-[ethyl(naphthalen-1-yl)amino]propyl]-2-fluorobenzoic acid?
The InChIKey is HTIJWPUMKWTQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO2/c1-2-24(21-11-5-9-17-8-3-4-10-18(17)21)14-6-7-16-12-13-20(23)19(15-16)22(25)26/h3-5,8-13,15H,2,6-7,14H2,1H3,(H,25,26).
What are the key properties of 5-[3-[ethyl(naphthalen-1-yl)amino]propyl]-2-fluorobenzoic acid?
5-[3-[ethyl(naphthalen-1-yl)amino]propyl]-2-fluorobenzoic acid has a molecular weight of 351.42 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[ethyl(naphthalen-1-yl)amino]propyl]-2-fluorobenzoic acid is sourced from PubChem (CID 67532479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).