(1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid

C13H11F3O3 — CID 178190201

IUPAC(1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2C[C@@]1(c1cccc(C(F)(F)F)c1)CO2
InChIInChI=1S/C13H11F3O3/c14-13(15,16)8-3-1-2-7(4-8)12-5-9(19-6-12)10(12)11(17)18/h1-4,9-10H,5-6H2,(H,17,18)/t9-,10+,12-/m0/s1
InChIKeyYHNCNDNYOSYDMI-UMNHJUIQSA-N
MW272.22 g/mol
LogP2.45
Rot. Bonds2

About (1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid

(1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid (PubChem CID 178190201) has the molecular formula C13H11F3O3 and a molecular weight of 272.22 g/mol. Its IUPAC name is (1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid
PubChem CID178190201
Molecular FormulaC13H11F3O3
Molecular Weight272.22 g/mol
Exact Mass272.07
IUPAC Name(1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2C[C@@]1(c1cccc(C(F)(F)F)c1)CO2
InChIInChI=1S/C13H11F3O3/c14-13(15,16)8-3-1-2-7(4-8)12-5-9(19-6-12)10(12)11(17)18/h1-4,9-10H,5-6H2,(H,17,18)/t9-,10+,12-/m0/s1
InChIKeyYHNCNDNYOSYDMI-UMNHJUIQSA-N
XLogP2.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid
CID 117258800
bis[3-phenyl-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanone
CID 57209775
2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylic acid
CID 70195563
3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
CID 64999935
3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 171955702
oxolan-3-yl 1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylate
CID 102558626
2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 122628118
(1S,5S)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 98043441
(2R)-4-[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]morpholine-2-carboxylic acid
CID 124703954
2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 117194011
2-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]acetic acid
CID 66748836
cis-(1S,2R)-2-methyl-2-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 94419814

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid?
The IUPAC name of (1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid (CID 178190201) is (1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid.
What is the SMILES notation for (1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid?
The canonical SMILES for (1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid is O=C(O)[C@H]1[C@@H]2C[C@@]1(c1cccc(C(F)(F)F)c1)CO2.
What is the InChIKey of (1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid?
The InChIKey is YHNCNDNYOSYDMI-UMNHJUIQSA-N. The full InChI is InChI=1S/C13H11F3O3/c14-13(15,16)8-3-1-2-7(4-8)12-5-9(19-6-12)10(12)11(17)18/h1-4,9-10H,5-6H2,(H,17,18)/t9-,10+,12-/m0/s1.
What are the key properties of (1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid?
(1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid has a molecular weight of 272.22 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid is sourced from PubChem (CID 178190201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).