3,6-dimethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene

C9H11F3O — CID 123863179

IUPAC3,6-dimethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC1=CCC(C)C(OC(F)(F)F)=C1
InChIInChI=1S/C9H11F3O/c1-6-3-4-7(2)8(5-6)13-9(10,11)12/h3,5,7H,4H2,1-2H3
InChIKeyHIDBCGURHFBWPC-UHFFFAOYSA-N
MW192.18 g/mol
LogP3.39
Rot. Bonds1

About 3,6-dimethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene

3,6-dimethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 123863179) has the molecular formula C9H11F3O and a molecular weight of 192.18 g/mol. Its IUPAC name is 3,6-dimethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3,6-dimethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID123863179
Molecular FormulaC9H11F3O
Molecular Weight192.18 g/mol
Exact Mass192.08
IUPAC Name3,6-dimethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC1=CCC(C)C(OC(F)(F)F)=C1
InChIInChI=1S/C9H11F3O/c1-6-3-4-7(2)8(5-6)13-9(10,11)12/h3,5,7H,4H2,1-2H3
InChIKeyHIDBCGURHFBWPC-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-6-fluoro-3-methylcyclohexa-1,3-diene
CID 153147089
(1Z,3Z)-1,5,8-trimethylcycloocta-1,3,5-triene
CID 145266562
1-fluoro-3,7-dimethylcyclohepta-1,3-diene
CID 145318175
1,2,6-trimethyl-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 162580612
2,4-dimethyl-5,6-dihydro-4H-indene
CID 139810166
4-fluoro-2-methylcyclohexa-2,4-dien-1-amine
CID 147363508
N-(2-methylcyclopentyl)-4-(trifluoromethoxy)aniline
CID 65046957
2-fluoro-4-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 143584867
6-ethyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 166814660
(4S)-4-methylcyclobuten-1-amine
CID 164996658
1-(3-methylcyclobutyl)oxy-4-(trifluoromethoxy)benzene
CID 167570136
2,3,6-trimethyl-3,4-dihydropyridine
CID 77393437

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 3,6-dimethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene (CID 123863179) is 3,6-dimethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 3,6-dimethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 3,6-dimethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene is CC1=CCC(C)C(OC(F)(F)F)=C1.
What is the InChIKey of 3,6-dimethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is HIDBCGURHFBWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O/c1-6-3-4-7(2)8(5-6)13-9(10,11)12/h3,5,7H,4H2,1-2H3.
What are the key properties of 3,6-dimethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene?
3,6-dimethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 192.18 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 123863179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).