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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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).