4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)benzoic acid

C10H9F3O3 — CID 175262025

IUPAC4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)benzoic acid
SMILESO=C(O)c1ccc(CO)cc1CC(F)(F)F
InChIInChI=1S/C10H9F3O3/c11-10(12,13)4-7-3-6(5-14)1-2-8(7)9(15)16/h1-3,14H,4-5H2,(H,15,16)
InChIKeyHFFHPCIHTWKDKO-UHFFFAOYSA-N
MW234.17 g/mol
LogP1.98
Rot. Bonds3

About 4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)benzoic acid

4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)benzoic acid (PubChem CID 175262025) has the molecular formula C10H9F3O3 and a molecular weight of 234.17 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)benzoic acid.

Molecular Properties

Compound Name4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)benzoic acid
PubChem CID175262025
Molecular FormulaC10H9F3O3
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Name4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)benzoic acid
SMILESO=C(O)c1ccc(CO)cc1CC(F)(F)F
InChIInChI=1S/C10H9F3O3/c11-10(12,13)4-7-3-6(5-14)1-2-8(7)9(15)16/h1-3,14H,4-5H2,(H,15,16)
InChIKeyHFFHPCIHTWKDKO-UHFFFAOYSA-N
XLogP1.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-bis(2,2,2-trifluoroethyl)benzoic acid
CID 87232207
5-(hydroxymethyl)-2-(trifluoromethyl)benzoic acid
CID 10867785
4-(hydroxymethyl)-2-methylbenzoic acid
CID 23212172
5-hydroxy-2-(2,2,2-trifluoroethyl)benzoic acid
CID 91883399
5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid
CID 115050580
4-hydroxy-3-(2,2,2-trifluoroethyl)benzoic acid
CID 174573834
2-(hydroxymethyl)-4-(4,4,4-trifluorobut-2-en-2-yl)benzoic acid
CID 170166561
2-bromo-5-(hydroxymethyl)benzoic acid
CID 58334636
2-hydroxy-5-(hydroxymethyl)benzoic acid;hydrate
CID 143701810
3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid
CID 91883693
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682
[2-fluoro-5-(2,2,2-trifluoroethyl)phenyl]methanol
CID 178139316

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)benzoic acid?
The IUPAC name of 4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)benzoic acid (CID 175262025) is 4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)benzoic acid.
What is the SMILES notation for 4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)benzoic acid?
The canonical SMILES for 4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)benzoic acid is O=C(O)c1ccc(CO)cc1CC(F)(F)F.
What is the InChIKey of 4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)benzoic acid?
The InChIKey is HFFHPCIHTWKDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3/c11-10(12,13)4-7-3-6(5-14)1-2-8(7)9(15)16/h1-3,14H,4-5H2,(H,15,16).
What are the key properties of 4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)benzoic acid?
4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)benzoic acid has a molecular weight of 234.17 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)benzoic acid is sourced from PubChem (CID 175262025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).