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

C9H8F6 — CID 18940346

IUPAC2-methyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=C(CCC=C1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F6/c1-5-6(8(10,11)12)3-2-4-7(5)9(13,14)15/h3H,2,4H2,1H3
InChIKeyYHVMNSFAINWVAG-UHFFFAOYSA-N
MW230.15 g/mol
LogP3.00
Rot. Bonds

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

2-Methyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 18940346) has the molecular formula C9H8F6 and a molecular weight of 230.15 g/mol. Its IUPAC name is 2-methyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-Methyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID18940346
Molecular FormulaC9H8F6
Molecular Weight230.15 g/mol
Exact Mass230.05
IUPAC Name2-methyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=C(CCC=C1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F6/c1-5-6(8(10,11)12)3-2-4-7(5)9(13,14)15/h3H,2,4H2,1H3
InChIKeyYHVMNSFAINWVAG-UHFFFAOYSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity314

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.15
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5,6,6,7,7,8,8,8-Octafluoro-2-methylocta-2,4-diene
CID 71429349
1,1,1-Trifluoro-2-(trifluoromethyl)hept-2-ene
CID 13027673
1-Methyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 22171100
5,5,6,6,7,7,7-Heptafluoro-2-methyl-2-heptene
CID 24973628
1,2,5,5,6,6-Hexafluoro-3,4-dimethyl-1,3-cyclohexadiene
CID 612205
1,2-Dimethyl-4-(trifluoromethyl)cyclohexa-1,4-diene
CID 12717786
2-(2-Cyclohexa-1,5-dien-1-yl-1,1,2,2-tetrafluoroethyl)cyclohexa-1,3-diene
CID 17938008
1,2-Bis(trifluoromethyl)cyclohexa-1,3-diene
CID 17948205
3-Methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 18760372
2-Fluoro-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 18763389
1,5-Difluoro-2-propylcyclohexa-1,3-diene
CID 18989731
1-Methyl-2,4-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 19892255

Frequently Asked Questions

What is the IUPAC name of 2-Methyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-Methyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene (CID 18940346) is 2-methyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-Methyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-Methyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene is CC1=C(CCC=C1C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-Methyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is YHVMNSFAINWVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6/c1-5-6(8(10,11)12)3-2-4-7(5)9(13,14)15/h3H,2,4H2,1H3.
What are the key properties of 2-Methyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene?
2-Methyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 230.15 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Methyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 18940346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).