4-pyrrol-1-yl-5-(trifluoromethyl)cyclohex-2-ene-1-carbaldehyde

C12H12F3NO — CID 163510367

IUPAC4-pyrrol-1-yl-5-(trifluoromethyl)cyclohex-2-ene-1-carbaldehyde
SMILESO=CC1C=CC(n2cccc2)C(C(F)(F)F)C1
InChIInChI=1S/C12H12F3NO/c13-12(14,15)10-7-9(8-17)3-4-11(10)16-5-1-2-6-16/h1-6,8-11H,7H2
InChIKeyDCEPKRZORBYMBF-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.98
Rot. Bonds2

About 4-pyrrol-1-yl-5-(trifluoromethyl)cyclohex-2-ene-1-carbaldehyde

4-pyrrol-1-yl-5-(trifluoromethyl)cyclohex-2-ene-1-carbaldehyde (PubChem CID 163510367) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 4-pyrrol-1-yl-5-(trifluoromethyl)cyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name4-pyrrol-1-yl-5-(trifluoromethyl)cyclohex-2-ene-1-carbaldehyde
PubChem CID163510367
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name4-pyrrol-1-yl-5-(trifluoromethyl)cyclohex-2-ene-1-carbaldehyde
SMILESO=CC1C=CC(n2cccc2)C(C(F)(F)F)C1
InChIInChI=1S/C12H12F3NO/c13-12(14,15)10-7-9(8-17)3-4-11(10)16-5-1-2-6-16/h1-6,8-11H,7H2
InChIKeyDCEPKRZORBYMBF-UHFFFAOYSA-N
XLogP2.98
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(trifluoromethyl)cyclobutane-1-carbaldehyde
CID 131335536
trans-(1R,2R)-1-nitro-2-(trifluoromethyl)cyclopropane
CID 102484537
1-methyl-2-(trifluoromethyl)cyclopropane
CID 19768867
trans-(1S,2S)-2-(trifluoromethyl)cyclopropan-1-amine
CID 28901541
2-(trifluoromethyl)-1,3-dihydro-1,2,4-triazole-3-carbaldehyde
CID 174952010
5-ethoxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
CID 174388217
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)pyrrole;ethane
CID 91398120
1-(3,5-dimethylcyclohexyl)pyrrole
CID 64729748
trans-(1R,3R)-3-(trifluoromethyl)cyclohexane-1-carbaldehyde
CID 97010124
1-cyclobutylpyrrole
CID 62414622
(2S,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbaldehyde
CID 152840581
(1R,4S)-5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-2-ene
CID 15837042

Frequently Asked Questions

What is the IUPAC name of 4-pyrrol-1-yl-5-(trifluoromethyl)cyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 4-pyrrol-1-yl-5-(trifluoromethyl)cyclohex-2-ene-1-carbaldehyde (CID 163510367) is 4-pyrrol-1-yl-5-(trifluoromethyl)cyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 4-pyrrol-1-yl-5-(trifluoromethyl)cyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 4-pyrrol-1-yl-5-(trifluoromethyl)cyclohex-2-ene-1-carbaldehyde is O=CC1C=CC(n2cccc2)C(C(F)(F)F)C1.
What is the InChIKey of 4-pyrrol-1-yl-5-(trifluoromethyl)cyclohex-2-ene-1-carbaldehyde?
The InChIKey is DCEPKRZORBYMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c13-12(14,15)10-7-9(8-17)3-4-11(10)16-5-1-2-6-16/h1-6,8-11H,7H2.
What are the key properties of 4-pyrrol-1-yl-5-(trifluoromethyl)cyclohex-2-ene-1-carbaldehyde?
4-pyrrol-1-yl-5-(trifluoromethyl)cyclohex-2-ene-1-carbaldehyde has a molecular weight of 243.23 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrol-1-yl-5-(trifluoromethyl)cyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 163510367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).