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

C15H19F2NO3 — CID 79835103

IUPAC2,3-difluoro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCC2CCCCC2CO)c(F)c1F
InChIInChI=1S/C15H19F2NO3/c16-13-11(15(20)21)5-6-12(14(13)17)18-7-9-3-1-2-4-10(9)8-19/h5-6,9-10,18-19H,1-4,7-8H2,(H,20,21)
InChIKeyANTYFPVVBZZLLA-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.87
Rot. Bonds5

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

2,3-difluoro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid (PubChem CID 79835103) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is 2,3-difluoro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
PubChem CID79835103
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name2,3-difluoro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCC2CCCCC2CO)c(F)c1F
InChIInChI=1S/C15H19F2NO3/c16-13-11(15(20)21)5-6-12(14(13)17)18-7-9-3-1-2-4-10(9)8-19/h5-6,9-10,18-19H,1-4,7-8H2,(H,20,21)
InChIKeyANTYFPVVBZZLLA-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Hexadecylamino)benzoic acid
CID 47263
Deanol Acetamidobenzoate
CID 19265
4-(Methylamino)benzoic acid
CID 66345
4-(Benzylamino)benzoic acid
CID 853546
4-(Butylamino)benzoic acid
CID 95946
4-[(Carboxymethyl)amino]benzoic acid
CID 225483
4-(Allylamino)benzoic acid
CID 283473
4-(Ethylamino)benzoic acid
CID 2775249
4-(((Diethoxyphosphoryl)(phenyl)methyl)amino)benzoic acid
CID 3737427
4-(Cyclohexanecarboxamido)benzoic acid
CID 745733
4-[(Phenylacetyl)amino]benzoic acid
CID 785682
3-Amino-4-(cyclohexylamino)benzoic acid
CID 789800

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid (CID 79835103) is 2,3-difluoro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid is O=C(O)c1ccc(NCC2CCCCC2CO)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid?
The InChIKey is ANTYFPVVBZZLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c16-13-11(15(20)21)5-6-12(14(13)17)18-7-9-3-1-2-4-10(9)8-19/h5-6,9-10,18-19H,1-4,7-8H2,(H,20,21).
What are the key properties of 2,3-difluoro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid?
2,3-difluoro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid has a molecular weight of 299.32 g/mol, XLogP of 2.87, 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-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid is sourced from PubChem (CID 79835103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).