1-Methyl-2-(trifluoromethyl)cyclohexa-1,3-diene

C8H9F3 — CID 22171100

IUPAC1-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=C(C=CCC1)C(F)(F)F
InChIInChI=1S/C8H9F3/c1-6-4-2-3-5-7(6)8(9,10)11/h3,5H,2,4H2,1H3
InChIKeyUQAXPSXLRKPLIS-UHFFFAOYSA-N
MW162.15 g/mol
LogP2.50
Rot. Bonds

About 1-Methyl-2-(trifluoromethyl)cyclohexa-1,3-diene

1-Methyl-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 22171100) has the molecular formula C8H9F3 and a molecular weight of 162.15 g/mol. Its IUPAC name is 1-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-Methyl-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID22171100
Molecular FormulaC8H9F3
Molecular Weight162.15 g/mol
Exact Mass162.07
IUPAC Name1-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=C(C=CCC1)C(F)(F)F
InChIInChI=1S/C8H9F3/c1-6-4-2-3-5-7(6)8(9,10)11/h3,5H,2,4H2,1H3
InChIKeyUQAXPSXLRKPLIS-UHFFFAOYSA-N
XLogP2.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity208

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-Methylprop-1-enyl)-cyclohexa-1,3-diene
CID 523863
5,6,6,7,7,8,8,8-Octafluoro-2-methylocta-2,4-diene
CID 71429349
5,6-Difluorobenzo[8]annulene
CID 90938062
2-Methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 14641387
1-Methyl-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 14641388
1-(4,4,4-Trifluorobutyl)cyclopenta-1,3-diene
CID 67541333
(3E)-1,1,2-trifluorodeca-1,3-diene
CID 13507242
1-(3,3,3-Trifluoroprop-1-en-2-yl)cyclohexene
CID 85624189
1-Trifluoro-methyl-5,5,6-trifluoro-1,3-cyclohexadiene
CID 129690487
(2E,5Z)-3-(trifluoromethyl)hepta-2,5-diene
CID 134862047
1-Fluoro-4-methyl-3,6-dimethylidenecyclohexa-1,4-diene
CID 134898023
CID 134961618
CID 134961618

Frequently Asked Questions

What is the IUPAC name of 1-Methyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-Methyl-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 22171100) is 1-methyl-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-Methyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-Methyl-2-(trifluoromethyl)cyclohexa-1,3-diene is CC1=C(C=CCC1)C(F)(F)F.
What is the InChIKey of 1-Methyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is UQAXPSXLRKPLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3/c1-6-4-2-3-5-7(6)8(9,10)11/h3,5H,2,4H2,1H3.
What are the key properties of 1-Methyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
1-Methyl-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 162.15 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Methyl-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 22171100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).