[(1R,2S,3R,5R)-2,3,5-trifluorocyclohexyl]benzene

C12H13F3 — CID 98042326

IUPAC[(1R,2S,3R,5R)-2,3,5-trifluorocyclohexyl]benzene
SMILESF[C@H]1C[C@@H](F)[C@@H](F)[C@@H](c2ccccc2)C1
InChIInChI=1S/C12H13F3/c13-9-6-10(12(15)11(14)7-9)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10-,11-,12+/m1/s1
InChIKeyWGKUQXLPNSXGNG-KKOKHZNYSA-N
MW214.23 g/mol
LogP3.58
Rot. Bonds1

About [(1R,2S,3R,5R)-2,3,5-trifluorocyclohexyl]benzene

[(1R,2S,3R,5R)-2,3,5-trifluorocyclohexyl]benzene (PubChem CID 98042326) has the molecular formula C12H13F3 and a molecular weight of 214.23 g/mol. Its IUPAC name is [(1R,2S,3R,5R)-2,3,5-trifluorocyclohexyl]benzene.

Molecular Properties

Compound Name[(1R,2S,3R,5R)-2,3,5-trifluorocyclohexyl]benzene
PubChem CID98042326
Molecular FormulaC12H13F3
Molecular Weight214.23 g/mol
Exact Mass214.10
IUPAC Name[(1R,2S,3R,5R)-2,3,5-trifluorocyclohexyl]benzene
SMILESF[C@H]1C[C@@H](F)[C@@H](F)[C@@H](c2ccccc2)C1
InChIInChI=1S/C12H13F3/c13-9-6-10(12(15)11(14)7-9)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10-,11-,12+/m1/s1
InChIKeyWGKUQXLPNSXGNG-KKOKHZNYSA-N
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70243832
cis-(1R,2R)-2-phenylcyclopropan-1-amine;cis-(1S,2S)-2-phenylcyclopropan-1-amine;dihydrochloride
CID 76967138
3-[4-(2,3-difluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70242607
(2-bromophenyl)-[(1R,2S)-2-phenylcyclopropyl]methanamine
CID 138039926
[(1S,2S)-2-methylcyclobutyl]benzene
CID 5314354
1-[(1R,2S)-2-phenylcyclopropyl]ethanamine
CID 57373127
trimethyl-(2-phenylcyclopropyl)azanium
CID 3797998
[(1R,3S)-2,3-dimethylcyclobutyl]benzene
CID 142373098
1-chloro-4-(2-phenylcyclopropyl)benzene
CID 5162571
(3S,4R)-4-phenylpyrrolidin-3-ol
CID 25067300
[(1S)-2-tert-butylcyclopropyl]benzene
CID 59541250
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5R)-2,3,5-trifluorocyclohexyl]benzene?
The IUPAC name of [(1R,2S,3R,5R)-2,3,5-trifluorocyclohexyl]benzene (CID 98042326) is [(1R,2S,3R,5R)-2,3,5-trifluorocyclohexyl]benzene.
What is the SMILES notation for [(1R,2S,3R,5R)-2,3,5-trifluorocyclohexyl]benzene?
The canonical SMILES for [(1R,2S,3R,5R)-2,3,5-trifluorocyclohexyl]benzene is F[C@H]1C[C@@H](F)[C@@H](F)[C@@H](c2ccccc2)C1.
What is the InChIKey of [(1R,2S,3R,5R)-2,3,5-trifluorocyclohexyl]benzene?
The InChIKey is WGKUQXLPNSXGNG-KKOKHZNYSA-N. The full InChI is InChI=1S/C12H13F3/c13-9-6-10(12(15)11(14)7-9)8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10-,11-,12+/m1/s1.
What are the key properties of [(1R,2S,3R,5R)-2,3,5-trifluorocyclohexyl]benzene?
[(1R,2S,3R,5R)-2,3,5-trifluorocyclohexyl]benzene has a molecular weight of 214.23 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,5R)-2,3,5-trifluorocyclohexyl]benzene is sourced from PubChem (CID 98042326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).