3-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene

C9H9F3 — CID 89379470

IUPAC3-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESCC1=C(C(F)(F)F)C=CCC=C1
InChIInChI=1S/C9H9F3/c1-7-5-3-2-4-6-8(7)9(10,11)12/h3-6H,2H2,1H3
InChIKeyKVFURUVOANMEBT-UHFFFAOYSA-N
MW174.16 g/mol
LogP3.38
Rot. Bonds

About 3-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene

3-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene (PubChem CID 89379470) has the molecular formula C9H9F3 and a molecular weight of 174.16 g/mol. Its IUPAC name is 3-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene
PubChem CID89379470
Molecular FormulaC9H9F3
Molecular Weight174.16 g/mol
Exact Mass174.07
IUPAC Name3-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESCC1=C(C(F)(F)F)C=CCC=C1
InChIInChI=1S/C9H9F3/c1-7-5-3-2-4-6-8(7)9(10,11)12/h3-6H,2H2,1H3
InChIKeyKVFURUVOANMEBT-UHFFFAOYSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene?
The IUPAC name of 3-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene (CID 89379470) is 3-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 3-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 3-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene is CC1=C(C(F)(F)F)C=CCC=C1.
What is the InChIKey of 3-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene?
The InChIKey is KVFURUVOANMEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3/c1-7-5-3-2-4-6-8(7)9(10,11)12/h3-6H,2H2,1H3.
What are the key properties of 3-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene?
3-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene has a molecular weight of 174.16 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 89379470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).