2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid

C11H13F2NO3 — CID 83187633

IUPAC2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid
SMILESCC(CCO)Nc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C11H13F2NO3/c1-6(4-5-15)14-8-3-2-7(11(16)17)9(12)10(8)13/h2-3,6,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyWQJCQURZEGJBGO-UHFFFAOYSA-N
MW245.22 g/mol
LogP1.85
Rot. Bonds5

About 2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid

2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid (PubChem CID 83187633) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is 2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid
PubChem CID83187633
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid
SMILESCC(CCO)Nc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C11H13F2NO3/c1-6(4-5-15)14-8-3-2-7(11(16)17)9(12)10(8)13/h2-3,6,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyWQJCQURZEGJBGO-UHFFFAOYSA-N
XLogP1.85
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid
CID 113499160
5-chloro-2-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83176856
2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 106162159
2,3-difluoro-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzoic acid
CID 79835082
methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate
CID 79837973
4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid
CID 79837706
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid
CID 79838478
3-(4-hydroxybutan-2-ylamino)pyridine-4-carboxylic acid
CID 83187293
2,3-difluoro-4-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 79834697
2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid
CID 107540488
2,3-difluoro-4-(hex-5-yn-3-ylamino)benzoic acid
CID 113477703
4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid
CID 83177095

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid?
The IUPAC name of 2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid (CID 83187633) is 2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid?
The canonical SMILES for 2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid is CC(CCO)Nc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid?
The InChIKey is WQJCQURZEGJBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-6(4-5-15)14-8-3-2-7(11(16)17)9(12)10(8)13/h2-3,6,14-15H,4-5H2,1H3,(H,16,17).
What are the key properties of 2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid?
2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid has a molecular weight of 245.22 g/mol, XLogP of 1.85, 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-(4-hydroxybutan-2-ylamino)benzoic acid is sourced from PubChem (CID 83187633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).