4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid

C12H13F4NO3 — CID 107480934

IUPAC4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CN(CCO)CC(F)(F)F)c1
InChIInChI=1S/C12H13F4NO3/c13-10-2-1-8(11(19)20)5-9(10)6-17(3-4-18)7-12(14,15)16/h1-2,5,18H,3-4,6-7H2,(H,19,20)
InChIKeyHMPGFQKITUXBQP-UHFFFAOYSA-N
MW295.23 g/mol
LogP1.88
Rot. Bonds6

About 4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid

4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid (PubChem CID 107480934) has the molecular formula C12H13F4NO3 and a molecular weight of 295.23 g/mol. Its IUPAC name is 4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
PubChem CID107480934
Molecular FormulaC12H13F4NO3
Molecular Weight295.23 g/mol
Exact Mass295.08
IUPAC Name4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CN(CCO)CC(F)(F)F)c1
InChIInChI=1S/C12H13F4NO3/c13-10-2-1-8(11(19)20)5-9(10)6-17(3-4-18)7-12(14,15)16/h1-2,5,18H,3-4,6-7H2,(H,19,20)
InChIKeyHMPGFQKITUXBQP-UHFFFAOYSA-N
XLogP1.88
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,5-difluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 103864964
2-fluoro-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
CID 107480946
3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzamide
CID 62020933
2-[(3,4-difluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 113341314
3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 61235792
2-[(3-chloro-2-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 102848141
3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid
CID 107452233
2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzamide
CID 107485874
4-fluoro-3-[[2-hydroxyethyl(propyl)amino]methyl]benzohydrazide
CID 107458527
bis(2-[bis(2-hydroxyethyl)amino]ethanol);terephthalic acid
CID 173440461
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107479970
4-fluoro-3-(2-hydroxyethoxymethyl)benzoic acid
CID 63072945

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid (CID 107480934) is 4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid is O=C(O)c1ccc(F)c(CN(CCO)CC(F)(F)F)c1.
What is the InChIKey of 4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid?
The InChIKey is HMPGFQKITUXBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO3/c13-10-2-1-8(11(19)20)5-9(10)6-17(3-4-18)7-12(14,15)16/h1-2,5,18H,3-4,6-7H2,(H,19,20).
What are the key properties of 4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid?
4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid has a molecular weight of 295.23 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 107480934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).