5,5-difluoro-1,2,3-trimethylcyclohexene

C9H14F2 — CID 90768116

IUPAC5,5-difluoro-1,2,3-trimethylcyclohexene
SMILESCC1=C(C)C(C)CC(F)(F)C1
InChIInChI=1S/C9H14F2/c1-6-4-9(10,11)5-7(2)8(6)3/h6H,4-5H2,1-3H3
InChIKeyAPHSPTNWFYDRBY-UHFFFAOYSA-N
MW160.21 g/mol
LogP3.39
Rot. Bonds

About 5,5-difluoro-1,2,3-trimethylcyclohexene

5,5-difluoro-1,2,3-trimethylcyclohexene (PubChem CID 90768116) has the molecular formula C9H14F2 and a molecular weight of 160.21 g/mol. Its IUPAC name is 5,5-difluoro-1,2,3-trimethylcyclohexene.

Molecular Properties

Compound Name5,5-difluoro-1,2,3-trimethylcyclohexene
PubChem CID90768116
Molecular FormulaC9H14F2
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name5,5-difluoro-1,2,3-trimethylcyclohexene
SMILESCC1=C(C)C(C)CC(F)(F)C1
InChIInChI=1S/C9H14F2/c1-6-4-9(10,11)5-7(2)8(6)3/h6H,4-5H2,1-3H3
InChIKeyAPHSPTNWFYDRBY-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-Trimethylcyclohex-1-ene
CID 12537123
4-Propan-2-yl-1-(trifluoromethyl)cyclohexene
CID 118030314
2,4-Dimethyl-1-propan-2-ylcyclohexene
CID 86080885
Dimethylethyl cyclohexene
CID 129726891
[(E)-1,1,1,2-tetrafluorohept-2-en-3-yl]cyclohexane
CID 11747114
(Z)-1,1,1,2-Tetrafluoro-3-cyclopentyl-2-heptene
CID 15497040
2-(1,1,2,2,3,3,4,4,4-Nonafluorobutyl)bicyclo[2.2.1]hept-1-ene
CID 19371850
1-Methyl-4-(4-methylcyclohexyl)-2-(trifluoromethyl)cyclohexene
CID 20578461
2-Fluoro-1,4-dimethylcyclohexene
CID 22942559
1,1,1,4-Tetrafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,4-bis(trifluoromethyl)oct-2-ene
CID 23440027
2-Fluoro-1,3-dimethylcyclohexene
CID 23443583
1-Ethyl-3-(3,3,3-trifluoropropyl)cyclohexene
CID 56630849

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1,2,3-trimethylcyclohexene?
The IUPAC name of 5,5-difluoro-1,2,3-trimethylcyclohexene (CID 90768116) is 5,5-difluoro-1,2,3-trimethylcyclohexene.
What is the SMILES notation for 5,5-difluoro-1,2,3-trimethylcyclohexene?
The canonical SMILES for 5,5-difluoro-1,2,3-trimethylcyclohexene is CC1=C(C)C(C)CC(F)(F)C1.
What is the InChIKey of 5,5-difluoro-1,2,3-trimethylcyclohexene?
The InChIKey is APHSPTNWFYDRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2/c1-6-4-9(10,11)5-7(2)8(6)3/h6H,4-5H2,1-3H3.
What are the key properties of 5,5-difluoro-1,2,3-trimethylcyclohexene?
5,5-difluoro-1,2,3-trimethylcyclohexene has a molecular weight of 160.21 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1,2,3-trimethylcyclohexene is sourced from PubChem (CID 90768116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).