(1R,5S)-3-(3,4,5-trifluorophenyl)bicyclo[3.1.0]hexane-6-carboxylic acid

C13H11F3O2 — CID 101361663

IUPAC(1R,5S)-3-(3,4,5-trifluorophenyl)bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1[C@H]2CC(c3cc(F)c(F)c(F)c3)C[C@@H]12
InChIInChI=1S/C13H11F3O2/c14-9-3-6(4-10(15)12(9)16)5-1-7-8(2-5)11(7)13(17)18/h3-5,7-8,11H,1-2H2,(H,17,18)/t5?,7-,8+,11?
InChIKeyZECIADLVZBAMHS-NOPILPNCSA-N
MW256.22 g/mol
LogP2.93
Rot. Bonds2

About (1R,5S)-3-(3,4,5-trifluorophenyl)bicyclo[3.1.0]hexane-6-carboxylic acid

(1R,5S)-3-(3,4,5-trifluorophenyl)bicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 101361663) has the molecular formula C13H11F3O2 and a molecular weight of 256.22 g/mol. Its IUPAC name is (1R,5S)-3-(3,4,5-trifluorophenyl)bicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-(3,4,5-trifluorophenyl)bicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID101361663
Molecular FormulaC13H11F3O2
Molecular Weight256.22 g/mol
Exact Mass256.07
IUPAC Name(1R,5S)-3-(3,4,5-trifluorophenyl)bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1[C@H]2CC(c3cc(F)c(F)c(F)c3)C[C@@H]12
InChIInChI=1S/C13H11F3O2/c14-9-3-6(4-10(15)12(9)16)5-1-7-8(2-5)11(7)13(17)18/h3-5,7-8,11H,1-2H2,(H,17,18)/t5?,7-,8+,11?
InChIKeyZECIADLVZBAMHS-NOPILPNCSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 19746986
trans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid
CID 95003995
2-oxo-4-(3,4,5-trifluorophenyl)cyclopentane-1-carboxylic acid
CID 67633399
2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid;hydrochloride
CID 140555388
3-(3-fluorophenyl)cyclobutane-1-carboxylic acid
CID 47002918
4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde
CID 19039181
2-bromo-5-cyclopropyl-3-fluorobenzoic acid
CID 58415836
2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid
CID 146004587
tert-butyl (4S)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
CID 140728387
4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexan-1-amine
CID 152934815
(1R,4S)-bicyclo[2.1.0]pentane-5-carboxylic acid
CID 55300069
cyclopropyl-(3,4,5-trifluorophenyl)methanone
CID 24724112

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(3,4,5-trifluorophenyl)bicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1R,5S)-3-(3,4,5-trifluorophenyl)bicyclo[3.1.0]hexane-6-carboxylic acid (CID 101361663) is (1R,5S)-3-(3,4,5-trifluorophenyl)bicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-(3,4,5-trifluorophenyl)bicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1R,5S)-3-(3,4,5-trifluorophenyl)bicyclo[3.1.0]hexane-6-carboxylic acid is O=C(O)C1[C@H]2CC(c3cc(F)c(F)c(F)c3)C[C@@H]12.
What is the InChIKey of (1R,5S)-3-(3,4,5-trifluorophenyl)bicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is ZECIADLVZBAMHS-NOPILPNCSA-N. The full InChI is InChI=1S/C13H11F3O2/c14-9-3-6(4-10(15)12(9)16)5-1-7-8(2-5)11(7)13(17)18/h3-5,7-8,11H,1-2H2,(H,17,18)/t5?,7-,8+,11?.
What are the key properties of (1R,5S)-3-(3,4,5-trifluorophenyl)bicyclo[3.1.0]hexane-6-carboxylic acid?
(1R,5S)-3-(3,4,5-trifluorophenyl)bicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 256.22 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(3,4,5-trifluorophenyl)bicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 101361663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).