2,3-difluoro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzoic acid

C15H19F2NO3 — CID 79834887

IUPAC2,3-difluoro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzoic acid
SMILESCC1CCC(CO)(Nc2ccc(C(=O)O)c(F)c2F)CC1
InChIInChI=1S/C15H19F2NO3/c1-9-4-6-15(8-19,7-5-9)18-11-3-2-10(14(20)21)12(16)13(11)17/h2-3,9,18-19H,4-8H2,1H3,(H,20,21)
InChIKeyILECDZOBFCSJRT-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.02
Rot. Bonds4

About 2,3-difluoro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzoic acid

2,3-difluoro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzoic acid (PubChem CID 79834887) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is 2,3-difluoro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzoic acid
PubChem CID79834887
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name2,3-difluoro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzoic acid
SMILESCC1CCC(CO)(Nc2ccc(C(=O)O)c(F)c2F)CC1
InChIInChI=1S/C15H19F2NO3/c1-9-4-6-15(8-19,7-5-9)18-11-3-2-10(14(20)21)12(16)13(11)17/h2-3,9,18-19H,4-8H2,1H3,(H,20,21)
InChIKeyILECDZOBFCSJRT-UHFFFAOYSA-N
XLogP3.02
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzoic acid (CID 79834887) is 2,3-difluoro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzoic acid is CC1CCC(CO)(Nc2ccc(C(=O)O)c(F)c2F)CC1.
What is the InChIKey of 2,3-difluoro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzoic acid?
The InChIKey is ILECDZOBFCSJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-9-4-6-15(8-19,7-5-9)18-11-3-2-10(14(20)21)12(16)13(11)17/h2-3,9,18-19H,4-8H2,1H3,(H,20,21).
What are the key properties of 2,3-difluoro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzoic acid?
2,3-difluoro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzoic acid has a molecular weight of 299.32 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzoic acid is sourced from PubChem (CID 79834887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).