3-[ethyl(propyl)amino]-5-fluorobenzoic acid

C12H16FNO2 — CID 143171308

IUPAC3-[ethyl(propyl)amino]-5-fluorobenzoic acid
SMILESCCCN(CC)c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C12H16FNO2/c1-3-5-14(4-2)11-7-9(12(15)16)6-10(13)8-11/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyHFPLYUWGFBHYLK-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.76
Rot. Bonds5

About 3-[ethyl(propyl)amino]-5-fluorobenzoic acid

3-[ethyl(propyl)amino]-5-fluorobenzoic acid (PubChem CID 143171308) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-[ethyl(propyl)amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[ethyl(propyl)amino]-5-fluorobenzoic acid
PubChem CID143171308
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-[ethyl(propyl)amino]-5-fluorobenzoic acid
SMILESCCCN(CC)c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C12H16FNO2/c1-3-5-14(4-2)11-7-9(12(15)16)6-10(13)8-11/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyHFPLYUWGFBHYLK-UHFFFAOYSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-5-[methyl(propan-2-yl)amino]benzoic acid
CID 130985573
3-fluoro-5-(N-methylanilino)benzoic acid
CID 82537620
3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoic acid
CID 164526781
5-[ethyl(propyl)amino]-2-(hydroxyamino)benzoic acid
CID 90958104
3-[2-ethoxyethyl(ethyl)amino]benzoic acid
CID 102822991
2-ethenyl-4-[ethyl(propyl)amino]benzoic acid
CID 70518860
2-(3-fluoro-5-formyl-N-propylanilino)-N,N-dimethylacetamide
CID 106529174
2-[ethyl(propyl)amino]pyridine-4-carboxylic acid
CID 43269021
3-fluoro-5-propoxybenzoic acid
CID 91636267
3-fluoro-5-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid
CID 82537873
2-(diethylamino)-6-(trifluoromethyl)pyridine-4-carboxylic acid
CID 165493427
3-[ethyl-[4-(4-methylcyclohexyl)butyl]amino]benzoic acid
CID 59545235

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(propyl)amino]-5-fluorobenzoic acid?
The IUPAC name of 3-[ethyl(propyl)amino]-5-fluorobenzoic acid (CID 143171308) is 3-[ethyl(propyl)amino]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[ethyl(propyl)amino]-5-fluorobenzoic acid?
The canonical SMILES for 3-[ethyl(propyl)amino]-5-fluorobenzoic acid is CCCN(CC)c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-[ethyl(propyl)amino]-5-fluorobenzoic acid?
The InChIKey is HFPLYUWGFBHYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-3-5-14(4-2)11-7-9(12(15)16)6-10(13)8-11/h6-8H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3-[ethyl(propyl)amino]-5-fluorobenzoic acid?
3-[ethyl(propyl)amino]-5-fluorobenzoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(propyl)amino]-5-fluorobenzoic acid is sourced from PubChem (CID 143171308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).