3-cyclohexa-1,5-dien-1-yl-5-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole;ethane

C14H21F3N2 — CID 143926110

IUPAC3-cyclohexa-1,5-dien-1-yl-5-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole;ethane
SMILESCC.CC1C=C(C2=CCCC=C2)N(CC(F)(F)F)N1
InChIInChI=1S/C12H15F3N2.C2H6/c1-9-7-11(10-5-3-2-4-6-10)17(16-9)8-12(13,14)15;1-2/h3,5-7,9,16H,2,4,8H2,1H3;1-2H3
InChIKeyJWLLEEGUWMJHOO-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.94
Rot. Bonds2

About 3-cyclohexa-1,5-dien-1-yl-5-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole;ethane

3-cyclohexa-1,5-dien-1-yl-5-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole;ethane (PubChem CID 143926110) has the molecular formula C14H21F3N2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-5-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole;ethane.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-5-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole;ethane
PubChem CID143926110
Molecular FormulaC14H21F3N2
Molecular Weight274.33 g/mol
Exact Mass274.17
IUPAC Name3-cyclohexa-1,5-dien-1-yl-5-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole;ethane
SMILESCC.CC1C=C(C2=CCCC=C2)N(CC(F)(F)F)N1
InChIInChI=1S/C12H15F3N2.C2H6/c1-9-7-11(10-5-3-2-4-6-10)17(16-9)8-12(13,14)15;1-2/h3,5-7,9,16H,2,4,8H2,1H3;1-2H3
InChIKeyJWLLEEGUWMJHOO-UHFFFAOYSA-N
XLogP3.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3Z)-5-methyl-3-[2-methyl-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]hydrazinyl]hexa-3,5-dien-2-amine
CID 137447313
2-(3,4-Difluoro-1-methylcyclohexa-2,4-dien-1-yl)-1,3-dihydropyrazole
CID 163741734
2-(2,2-Difluoroethyl)-1,7a-dihydroindazol-5-amine
CID 163989332
3-ethyl-4-methyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole
CID 178136812
ethane;3-ethyl-4-methyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole
CID 178136839
3-Cyclohexa-1,5-dien-1-yl-5-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole
CID 143926111
4,4-difluoro-2H-indol-1-amine
CID 158200057
3-(difluoromethyl)-N,5-dimethyl-2-methylidenepyridin-1-amine
CID 160896325
N,5-dimethyl-2-methylidene-3-(trifluoromethyl)pyridin-1-amine
CID 161823292
1-Propan-2-yl-2,3,6,7-tetrahydroindazole
CID 60067164
1-Ethyl-2,3,4,8-tetrahydro-1,2-benzodiazepine
CID 70003260
3-Methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)-1,5-dihydropyrazole
CID 123632362

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-5-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole;ethane?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-5-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole;ethane (CID 143926110) is 3-cyclohexa-1,5-dien-1-yl-5-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole;ethane.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-5-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole;ethane?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-5-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole;ethane is CC.CC1C=C(C2=CCCC=C2)N(CC(F)(F)F)N1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-5-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole;ethane?
The InChIKey is JWLLEEGUWMJHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2.C2H6/c1-9-7-11(10-5-3-2-4-6-10)17(16-9)8-12(13,14)15;1-2/h3,5-7,9,16H,2,4,8H2,1H3;1-2H3.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-5-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole;ethane?
3-cyclohexa-1,5-dien-1-yl-5-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole;ethane has a molecular weight of 274.33 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-5-methyl-2-(2,2,2-trifluoroethyl)-1,5-dihydropyrazole;ethane is sourced from PubChem (CID 143926110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).