4-fluoro-3-(hex-5-en-2-ylamino)benzoic acid

C13H16FNO2 — CID 104655546

IUPAC4-fluoro-3-(hex-5-en-2-ylamino)benzoic acid
SMILESC=CCCC(C)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H16FNO2/c1-3-4-5-9(2)15-12-8-10(13(16)17)6-7-11(12)14/h3,6-9,15H,1,4-5H2,2H3,(H,16,17)
InChIKeyPDGIIAKQXRZUGV-UHFFFAOYSA-N
MW237.27 g/mol
LogP3.29
Rot. Bonds6

About 4-fluoro-3-(hex-5-en-2-ylamino)benzoic acid

4-fluoro-3-(hex-5-en-2-ylamino)benzoic acid (PubChem CID 104655546) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 4-fluoro-3-(hex-5-en-2-ylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(hex-5-en-2-ylamino)benzoic acid
PubChem CID104655546
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name4-fluoro-3-(hex-5-en-2-ylamino)benzoic acid
SMILESC=CCCC(C)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H16FNO2/c1-3-4-5-9(2)15-12-8-10(13(16)17)6-7-11(12)14/h3,6-9,15H,1,4-5H2,2H3,(H,16,17)
InChIKeyPDGIIAKQXRZUGV-UHFFFAOYSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid
CID 102868800
4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid
CID 43787604
3-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
CID 55107408
2-fluoro-4-(hex-5-en-2-ylamino)phenol
CID 104655724
4-fluoro-3-(3-methylbutylsulfonylamino)benzoic acid
CID 63820852
methyl 4-fluoro-3-(nonan-2-ylamino)benzoate
CID 43684456
3,4,5-trifluoro-N-hex-5-en-2-ylaniline
CID 104655698
4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid
CID 63000374
3-[1-(5-ethylthiophen-2-yl)ethylamino]-4-fluorobenzoic acid
CID 61335160
3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid
CID 63996542
4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43728187
methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
CID 103388148

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(hex-5-en-2-ylamino)benzoic acid?
The IUPAC name of 4-fluoro-3-(hex-5-en-2-ylamino)benzoic acid (CID 104655546) is 4-fluoro-3-(hex-5-en-2-ylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(hex-5-en-2-ylamino)benzoic acid?
The canonical SMILES for 4-fluoro-3-(hex-5-en-2-ylamino)benzoic acid is C=CCCC(C)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(hex-5-en-2-ylamino)benzoic acid?
The InChIKey is PDGIIAKQXRZUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-3-4-5-9(2)15-12-8-10(13(16)17)6-7-11(12)14/h3,6-9,15H,1,4-5H2,2H3,(H,16,17).
What are the key properties of 4-fluoro-3-(hex-5-en-2-ylamino)benzoic acid?
4-fluoro-3-(hex-5-en-2-ylamino)benzoic acid has a molecular weight of 237.27 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(hex-5-en-2-ylamino)benzoic acid is sourced from PubChem (CID 104655546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).