3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid

C9H7F3O3 — CID 170914123

IUPAC3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid
SMILESO=C(O)c1cccc([C@@H](O)C(F)(F)F)c1
InChIInChI=1S/C9H7F3O3/c10-9(11,12)7(13)5-2-1-3-6(4-5)8(14)15/h1-4,7,13H,(H,14,15)/t7-/m1/s1
InChIKeyNJMNOIZJNOZPGK-SSDOTTSWSA-N
MW220.15 g/mol
LogP1.98
Rot. Bonds2

About 3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid

3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid (PubChem CID 170914123) has the molecular formula C9H7F3O3 and a molecular weight of 220.15 g/mol. Its IUPAC name is 3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid.

Molecular Properties

Compound Name3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid
PubChem CID170914123
Molecular FormulaC9H7F3O3
Molecular Weight220.15 g/mol
Exact Mass220.03
IUPAC Name3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid
SMILESO=C(O)c1cccc([C@@H](O)C(F)(F)F)c1
InChIInChI=1S/C9H7F3O3/c10-9(11,12)7(13)5-2-1-3-6(4-5)8(14)15/h1-4,7,13H,(H,14,15)/t7-/m1/s1
InChIKeyNJMNOIZJNOZPGK-SSDOTTSWSA-N
XLogP1.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 139146863
CID 139146863
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CID 175726263

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid?
The IUPAC name of 3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid (CID 170914123) is 3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid.
What is the SMILES notation for 3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid?
The canonical SMILES for 3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid is O=C(O)c1cccc([C@@H](O)C(F)(F)F)c1.
What is the InChIKey of 3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid?
The InChIKey is NJMNOIZJNOZPGK-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H7F3O3/c10-9(11,12)7(13)5-2-1-3-6(4-5)8(14)15/h1-4,7,13H,(H,14,15)/t7-/m1/s1.
What are the key properties of 3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid?
3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid has a molecular weight of 220.15 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid is sourced from PubChem (CID 170914123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).