4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,5-difluorobenzoic acid

C11H11F4NO3 — CID 107480412

IUPAC4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(N(CCO)CC(F)F)c(F)c1
InChIInChI=1S/C11H11F4NO3/c12-7-3-6(11(18)19)4-8(13)10(7)16(1-2-17)5-9(14)15/h3-4,9,17H,1-2,5H2,(H,18,19)
InChIKeyNKTOSVBNVXHEOP-UHFFFAOYSA-N
MW281.20 g/mol
LogP1.73
Rot. Bonds6

About 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,5-difluorobenzoic acid

4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,5-difluorobenzoic acid (PubChem CID 107480412) has the molecular formula C11H11F4NO3 and a molecular weight of 281.20 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,5-difluorobenzoic acid
PubChem CID107480412
Molecular FormulaC11H11F4NO3
Molecular Weight281.20 g/mol
Exact Mass281.07
IUPAC Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(N(CCO)CC(F)F)c(F)c1
InChIInChI=1S/C11H11F4NO3/c12-7-3-6(11(18)19)4-8(13)10(7)16(1-2-17)5-9(14)15/h3-4,9,17H,1-2,5H2,(H,18,19)
InChIKeyNKTOSVBNVXHEOP-UHFFFAOYSA-N
XLogP1.73
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(2,2-difluoroethyl)-4-(ethylaminomethyl)-2,6-difluoroanilino]ethanol
CID 107481434
4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid
CID 63076329
N-(2,2-difluoroethyl)-3,4,5-trifluoro-N-(2-hydroxyethyl)benzamide
CID 107479214
5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 107480363
4-(dimethylamino)-3,5-difluorobenzoic acid
CID 63078254
1-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-pyridinyl]ethanone
CID 107480460
6-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyrazine-2-carboxylic acid
CID 107480405
4-[cyclobutyl(3-hydroxypropyl)amino]-3,5-difluorobenzoic acid
CID 102863139
4-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethoxy]benzoic acid
CID 107480835
4-[cyclopropyl(3-methylbutyl)amino]-3,5-difluorobenzoic acid
CID 78944310
2-amino-5-[2,2-difluoroethyl(2-hydroxyethyl)amino]pyridine-4-carboxamide
CID 114195454
3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 43578715

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,5-difluorobenzoic acid (CID 107480412) is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,5-difluorobenzoic acid is O=C(O)c1cc(F)c(N(CCO)CC(F)F)c(F)c1.
What is the InChIKey of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,5-difluorobenzoic acid?
The InChIKey is NKTOSVBNVXHEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO3/c12-7-3-6(11(18)19)4-8(13)10(7)16(1-2-17)5-9(14)15/h3-4,9,17H,1-2,5H2,(H,18,19).
What are the key properties of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,5-difluorobenzoic acid?
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,5-difluorobenzoic acid has a molecular weight of 281.20 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,5-difluorobenzoic acid is sourced from PubChem (CID 107480412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).