2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid

C15H19F2NO3 — CID 103967280

IUPAC2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCC2(CO)CCCCC2)c(F)c1F
InChIInChI=1S/C15H19F2NO3/c16-12-10(14(20)21)4-5-11(13(12)17)18-8-15(9-19)6-2-1-3-7-15/h4-5,18-19H,1-3,6-9H2,(H,20,21)
InChIKeyLWADZKYMAWHNAF-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.02
Rot. Bonds5

About 2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid

2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid (PubChem CID 103967280) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is 2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
PubChem CID103967280
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCC2(CO)CCCCC2)c(F)c1F
InChIInChI=1S/C15H19F2NO3/c16-12-10(14(20)21)4-5-11(13(12)17)18-8-15(9-19)6-2-1-3-7-15/h4-5,18-19H,1-3,6-9H2,(H,20,21)
InChIKeyLWADZKYMAWHNAF-UHFFFAOYSA-N
XLogP3.02
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 107540461
methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate
CID 115455150
4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid
CID 114096481
3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 103968375
2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid
CID 115360531
3-[[1-(hydroxymethyl)cyclohexyl]methylamino]pyridine-4-carboxylic acid
CID 103968372
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid
CID 103968378
2,3-difluoro-4-[(3-hydroxyazetidin-3-yl)methylamino]benzoic acid
CID 114189738
4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79834671
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 107533899
4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 114907469
2,3-difluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 113293749

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid (CID 103967280) is 2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid is O=C(O)c1ccc(NCC2(CO)CCCCC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid?
The InChIKey is LWADZKYMAWHNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c16-12-10(14(20)21)4-5-11(13(12)17)18-8-15(9-19)6-2-1-3-7-15/h4-5,18-19H,1-3,6-9H2,(H,20,21).
What are the key properties of 2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid?
2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid has a molecular weight of 299.32 g/mol, XLogP of 3.02, 5 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)cyclohexyl]methylamino]benzoic acid is sourced from PubChem (CID 103967280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).