4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid

C15H17F2NO2 — CID 79838078

IUPAC4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid
SMILESO=C(O)c1ccc(NCCC2=CCCCC2)c(F)c1F
InChIInChI=1S/C15H17F2NO2/c16-13-11(15(19)20)6-7-12(14(13)17)18-9-8-10-4-2-1-3-5-10/h4,6-7,18H,1-3,5,8-9H2,(H,19,20)
InChIKeyFJPVOQZZUJUWMN-UHFFFAOYSA-N
MW281.30 g/mol
LogP3.97
Rot. Bonds5

About 4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid

4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid (PubChem CID 79838078) has the molecular formula C15H17F2NO2 and a molecular weight of 281.30 g/mol. Its IUPAC name is 4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid
PubChem CID79838078
Molecular FormulaC15H17F2NO2
Molecular Weight281.30 g/mol
Exact Mass281.12
IUPAC Name4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid
SMILESO=C(O)c1ccc(NCCC2=CCCCC2)c(F)c1F
InChIInChI=1S/C15H17F2NO2/c16-13-11(15(19)20)6-7-12(14(13)17)18-9-8-10-4-2-1-3-5-10/h4,6-7,18H,1-3,5,8-9H2,(H,19,20)
InChIKeyFJPVOQZZUJUWMN-UHFFFAOYSA-N
XLogP3.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 53.97
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-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
CID 114009477
4-[2-(cyclohexen-1-yl)ethylamino]-3-fluorobenzamide
CID 126811874
4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid
CID 79840391
2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid
CID 99981613
5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
CID 99982228
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid
CID 99983404
5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]pyridine-4-carboxylic acid
CID 107853620
4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
CID 79837698
3-[2-(cyclopenten-1-yl)ethylamino]pyridazine-4-carboxylic acid
CID 106178584
4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid
CID 106177272
2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
CID 79837878
4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99978619

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid (CID 79838078) is 4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid is O=C(O)c1ccc(NCCC2=CCCCC2)c(F)c1F.
What is the InChIKey of 4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid?
The InChIKey is FJPVOQZZUJUWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO2/c16-13-11(15(19)20)6-7-12(14(13)17)18-9-8-10-4-2-1-3-5-10/h4,6-7,18H,1-3,5,8-9H2,(H,19,20).
What are the key properties of 4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid?
4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid has a molecular weight of 281.30 g/mol, XLogP of 3.97, 5 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)ethylamino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 79838078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).