5-[(1S)-cyclohex-2-en-1-yl]-6-(trifluoromethyl)-1,3-benzodioxole

C14H13F3O2 — CID 164669327

IUPAC5-[(1S)-cyclohex-2-en-1-yl]-6-(trifluoromethyl)-1,3-benzodioxole
SMILESFC(F)(F)c1cc2c(cc1[C@@H]1C=CCCC1)OCO2
InChIInChI=1S/C14H13F3O2/c15-14(16,17)11-7-13-12(18-8-19-13)6-10(11)9-4-2-1-3-5-9/h2,4,6-7,9H,1,3,5,8H2/t9-/m1/s1
InChIKeyADYMYKHCSFWYGC-SECBINFHSA-N
MW270.25 g/mol
LogP4.26
Rot. Bonds1

About 5-[(1S)-cyclohex-2-en-1-yl]-6-(trifluoromethyl)-1,3-benzodioxole

5-[(1S)-cyclohex-2-en-1-yl]-6-(trifluoromethyl)-1,3-benzodioxole (PubChem CID 164669327) has the molecular formula C14H13F3O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is 5-[(1S)-cyclohex-2-en-1-yl]-6-(trifluoromethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(1S)-cyclohex-2-en-1-yl]-6-(trifluoromethyl)-1,3-benzodioxole
PubChem CID164669327
Molecular FormulaC14H13F3O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name5-[(1S)-cyclohex-2-en-1-yl]-6-(trifluoromethyl)-1,3-benzodioxole
SMILESFC(F)(F)c1cc2c(cc1[C@@H]1C=CCCC1)OCO2
InChIInChI=1S/C14H13F3O2/c15-14(16,17)11-7-13-12(18-8-19-13)6-10(11)9-4-2-1-3-5-9/h2,4,6-7,9H,1,3,5,8H2/t9-/m1/s1
InChIKeyADYMYKHCSFWYGC-SECBINFHSA-N
XLogP4.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine
CID 84709827
5-tert-butyl-3-cyclohex-2-en-1-ylbenzene-1,2-diol
CID 46703000
2-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]morpholine
CID 117488290
3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]piperidine
CID 117426259
7-(trifluoromethyl)furo[2,3-f][1,3]benzodioxole
CID 166609361
2-[(1R)-cyclohex-2-en-1-yl]-4-fluoro-1-nitrobenzene
CID 125485528
3,6-dichloro-4-cyclohex-2-en-1-ylpyridazine
CID 129110748
4-bromo-N-cyclohex-2-en-1-yl-3-(trifluoromethyl)aniline
CID 107907073
N-[6-chloro-2-cyclohex-2-en-1-yl-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 162537558
4-cyclohex-2-en-1-yl-2-methyl-6H-cyclopenta[e][1]benzofuran
CID 101032249
1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine
CID 157094804
2-(6-chloro-1,3-benzodioxol-5-yl)-2,2-difluoroethanol
CID 105424288

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-cyclohex-2-en-1-yl]-6-(trifluoromethyl)-1,3-benzodioxole?
The IUPAC name of 5-[(1S)-cyclohex-2-en-1-yl]-6-(trifluoromethyl)-1,3-benzodioxole (CID 164669327) is 5-[(1S)-cyclohex-2-en-1-yl]-6-(trifluoromethyl)-1,3-benzodioxole.
What is the SMILES notation for 5-[(1S)-cyclohex-2-en-1-yl]-6-(trifluoromethyl)-1,3-benzodioxole?
The canonical SMILES for 5-[(1S)-cyclohex-2-en-1-yl]-6-(trifluoromethyl)-1,3-benzodioxole is FC(F)(F)c1cc2c(cc1[C@@H]1C=CCCC1)OCO2.
What is the InChIKey of 5-[(1S)-cyclohex-2-en-1-yl]-6-(trifluoromethyl)-1,3-benzodioxole?
The InChIKey is ADYMYKHCSFWYGC-SECBINFHSA-N. The full InChI is InChI=1S/C14H13F3O2/c15-14(16,17)11-7-13-12(18-8-19-13)6-10(11)9-4-2-1-3-5-9/h2,4,6-7,9H,1,3,5,8H2/t9-/m1/s1.
What are the key properties of 5-[(1S)-cyclohex-2-en-1-yl]-6-(trifluoromethyl)-1,3-benzodioxole?
5-[(1S)-cyclohex-2-en-1-yl]-6-(trifluoromethyl)-1,3-benzodioxole has a molecular weight of 270.25 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-cyclohex-2-en-1-yl]-6-(trifluoromethyl)-1,3-benzodioxole is sourced from PubChem (CID 164669327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).