4-[[2-(cyclohexen-1-yl)acetyl]amino]-3-fluorobenzoic acid

C15H16FNO3 — CID 63565174

IUPAC4-[[2-(cyclohexen-1-yl)acetyl]amino]-3-fluorobenzoic acid
SMILESO=C(CC1=CCCCC1)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H16FNO3/c16-12-9-11(15(19)20)6-7-13(12)17-14(18)8-10-4-2-1-3-5-10/h4,6-7,9H,1-3,5,8H2,(H,17,18)(H,19,20)
InChIKeyWTHBSYJMGHSJOF-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.35
Rot. Bonds4

About 4-[[2-(cyclohexen-1-yl)acetyl]amino]-3-fluorobenzoic acid

4-[[2-(cyclohexen-1-yl)acetyl]amino]-3-fluorobenzoic acid (PubChem CID 63565174) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-[[2-(cyclohexen-1-yl)acetyl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[2-(cyclohexen-1-yl)acetyl]amino]-3-fluorobenzoic acid
PubChem CID63565174
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name4-[[2-(cyclohexen-1-yl)acetyl]amino]-3-fluorobenzoic acid
SMILESO=C(CC1=CCCCC1)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H16FNO3/c16-12-9-11(15(19)20)6-7-13(12)17-14(18)8-10-4-2-1-3-5-10/h4,6-7,9H,1-3,5,8H2,(H,17,18)(H,19,20)
InChIKeyWTHBSYJMGHSJOF-UHFFFAOYSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.35
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-fluoro-4-[(2-phenylacetyl)amino]benzoic acid
CID 63190262
4-[[2-(4-bromophenyl)acetyl]amino]-3-fluorobenzoic acid
CID 63189951
6-[[2-(cyclohexen-1-yl)acetyl]amino]pyridine-3-carboxylic acid
CID 55214702
N-(2-chloro-4-hydroxyphenyl)-2-(cyclohexen-1-yl)acetamide
CID 64786368
4-[[2-(cyclopentylamino)acetyl]amino]-3-fluorobenzoic acid
CID 63187706
4-[(2-cyclobutylacetyl)amino]-3-fluorobenzoic acid
CID 103871804
methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate
CID 63564039
4-[[2-(cyclohexen-1-yl)acetyl]amino]-2-methylbenzoic acid
CID 63562693
4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid
CID 168520110
4-[2-(cyclohexen-1-yl)ethylamino]-3-fluorobenzamide
CID 126811874
4-[[2-(ethylamino)acetyl]amino]-3-fluorobenzoic acid
CID 63187790
3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid
CID 129372952

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclohexen-1-yl)acetyl]amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[[2-(cyclohexen-1-yl)acetyl]amino]-3-fluorobenzoic acid (CID 63565174) is 4-[[2-(cyclohexen-1-yl)acetyl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[2-(cyclohexen-1-yl)acetyl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[2-(cyclohexen-1-yl)acetyl]amino]-3-fluorobenzoic acid is O=C(CC1=CCCCC1)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[[2-(cyclohexen-1-yl)acetyl]amino]-3-fluorobenzoic acid?
The InChIKey is WTHBSYJMGHSJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c16-12-9-11(15(19)20)6-7-13(12)17-14(18)8-10-4-2-1-3-5-10/h4,6-7,9H,1-3,5,8H2,(H,17,18)(H,19,20).
What are the key properties of 4-[[2-(cyclohexen-1-yl)acetyl]amino]-3-fluorobenzoic acid?
4-[[2-(cyclohexen-1-yl)acetyl]amino]-3-fluorobenzoic acid has a molecular weight of 277.30 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclohexen-1-yl)acetyl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 63565174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).