4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid

C13H17F2NO3 — CID 79840871

IUPAC4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid
SMILESCCC(O)(CC)CNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H17F2NO3/c1-3-13(19,4-2)7-16-9-6-5-8(12(17)18)10(14)11(9)15/h5-6,16,19H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyCYXVGLGCJKQRFM-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.63
Rot. Bonds6

About 4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid

4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid (PubChem CID 79840871) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid
PubChem CID79840871
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid
SMILESCCC(O)(CC)CNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H17F2NO3/c1-3-13(19,4-2)7-16-9-6-5-8(12(17)18)10(14)11(9)15/h5-6,16,19H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyCYXVGLGCJKQRFM-UHFFFAOYSA-N
XLogP2.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid
CID 106278422
2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid
CID 106257639
2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144082
2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
CID 79837878
4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 106006335
4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
CID 79837698
4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 79837693
2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
CID 106431100
2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid
CID 113282671
2,3-difluoro-4-(3-propoxypropylamino)benzoic acid
CID 82944096
2,3-difluoro-4-(4-methoxybutylamino)benzoic acid
CID 79837707
4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79834671

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid (CID 79840871) is 4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid is CCC(O)(CC)CNc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid?
The InChIKey is CYXVGLGCJKQRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-3-13(19,4-2)7-16-9-6-5-8(12(17)18)10(14)11(9)15/h5-6,16,19H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid?
4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid has a molecular weight of 273.28 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 79840871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).