4-(1-cyclohexylethylamino)-2,3-difluorobenzoic acid

C15H19F2NO2 — CID 79837521

IUPAC4-(1-cyclohexylethylamino)-2,3-difluorobenzoic acid
SMILESCC(Nc1ccc(C(=O)O)c(F)c1F)C1CCCCC1
InChIInChI=1S/C15H19F2NO2/c1-9(10-5-3-2-4-6-10)18-12-8-7-11(15(19)20)13(16)14(12)17/h7-10,18H,2-6H2,1H3,(H,19,20)
InChIKeyJDNHTRJGAYPNNX-UHFFFAOYSA-N
MW283.32 g/mol
LogP4.04
Rot. Bonds4

About 4-(1-cyclohexylethylamino)-2,3-difluorobenzoic acid

4-(1-cyclohexylethylamino)-2,3-difluorobenzoic acid (PubChem CID 79837521) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is 4-(1-cyclohexylethylamino)-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-(1-cyclohexylethylamino)-2,3-difluorobenzoic acid
PubChem CID79837521
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name4-(1-cyclohexylethylamino)-2,3-difluorobenzoic acid
SMILESCC(Nc1ccc(C(=O)O)c(F)c1F)C1CCCCC1
InChIInChI=1S/C15H19F2NO2/c1-9(10-5-3-2-4-6-10)18-12-8-7-11(15(19)20)13(16)14(12)17/h7-10,18H,2-6H2,1H3,(H,19,20)
InChIKeyJDNHTRJGAYPNNX-UHFFFAOYSA-N
XLogP4.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid
CID 79837425
5-amino-2-(1-cyclohexylethylamino)benzoic acid
CID 62407430
2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83187633
2-(1-cyclopropylethylamino)-4-methylbenzoic acid
CID 62711831
2,3-difluoro-4-[(2-hydroxycyclohexyl)amino]benzoic acid
CID 79837144
4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700240
2-amino-4-bromo-5-(1-cyclopentylethylamino)benzoic acid
CID 114278326
2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 106162159
4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid
CID 79837706
4-[(2-aminocyclohexyl)amino]-2,3-difluorobenzoic acid
CID 79841267
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid
CID 79838478
N-(1-cyclohexylethyl)-2,3,5-trifluoroaniline
CID 55193341

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohexylethylamino)-2,3-difluorobenzoic acid?
The IUPAC name of 4-(1-cyclohexylethylamino)-2,3-difluorobenzoic acid (CID 79837521) is 4-(1-cyclohexylethylamino)-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-(1-cyclohexylethylamino)-2,3-difluorobenzoic acid?
The canonical SMILES for 4-(1-cyclohexylethylamino)-2,3-difluorobenzoic acid is CC(Nc1ccc(C(=O)O)c(F)c1F)C1CCCCC1.
What is the InChIKey of 4-(1-cyclohexylethylamino)-2,3-difluorobenzoic acid?
The InChIKey is JDNHTRJGAYPNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-9(10-5-3-2-4-6-10)18-12-8-7-11(15(19)20)13(16)14(12)17/h7-10,18H,2-6H2,1H3,(H,19,20).
What are the key properties of 4-(1-cyclohexylethylamino)-2,3-difluorobenzoic acid?
4-(1-cyclohexylethylamino)-2,3-difluorobenzoic acid has a molecular weight of 283.32 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexylethylamino)-2,3-difluorobenzoic acid is sourced from PubChem (CID 79837521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).