2-methylcyclohexa-1,3-diene;1,1,1-trifluoroethane

C9H13F3 — CID 144521653

IUPAC2-methylcyclohexa-1,3-diene;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CC1=CCCC=C1
InChIInChI=1S/C7H10.C2H3F3/c1-7-5-3-2-4-6-7;1-2(3,4)5/h3,5-6H,2,4H2,1H3;1H3
InChIKeyYRAFXVOJLAQGSL-UHFFFAOYSA-N
MW178.20 g/mol
LogP3.85
Rot. Bonds

About 2-methylcyclohexa-1,3-diene;1,1,1-trifluoroethane

2-methylcyclohexa-1,3-diene;1,1,1-trifluoroethane (PubChem CID 144521653) has the molecular formula C9H13F3 and a molecular weight of 178.20 g/mol. Its IUPAC name is 2-methylcyclohexa-1,3-diene;1,1,1-trifluoroethane.

Molecular Properties

Compound Name2-methylcyclohexa-1,3-diene;1,1,1-trifluoroethane
PubChem CID144521653
Molecular FormulaC9H13F3
Molecular Weight178.20 g/mol
Exact Mass178.10
IUPAC Name2-methylcyclohexa-1,3-diene;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CC1=CCCC=C1
InChIInChI=1S/C7H10.C2H3F3/c1-7-5-3-2-4-6-7;1-2(3,4)5/h3,5-6H,2,4H2,1H3;1H3
InChIKeyYRAFXVOJLAQGSL-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-methylcyclohexa-1,3-diene;1,1,1-trifluoroethane?
The IUPAC name of 2-methylcyclohexa-1,3-diene;1,1,1-trifluoroethane (CID 144521653) is 2-methylcyclohexa-1,3-diene;1,1,1-trifluoroethane.
What is the SMILES notation for 2-methylcyclohexa-1,3-diene;1,1,1-trifluoroethane?
The canonical SMILES for 2-methylcyclohexa-1,3-diene;1,1,1-trifluoroethane is CC(F)(F)F.CC1=CCCC=C1.
What is the InChIKey of 2-methylcyclohexa-1,3-diene;1,1,1-trifluoroethane?
The InChIKey is YRAFXVOJLAQGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10.C2H3F3/c1-7-5-3-2-4-6-7;1-2(3,4)5/h3,5-6H,2,4H2,1H3;1H3.
What are the key properties of 2-methylcyclohexa-1,3-diene;1,1,1-trifluoroethane?
2-methylcyclohexa-1,3-diene;1,1,1-trifluoroethane has a molecular weight of 178.20 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclohexa-1,3-diene;1,1,1-trifluoroethane is sourced from PubChem (CID 144521653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).