2-methyl-5-(trifluoromethyl)cyclohepta-1,3-diene

C9H11F3 — CID 131983395

IUPAC2-methyl-5-(trifluoromethyl)cyclohepta-1,3-diene
SMILESCC1=CCCC(C(F)(F)F)C=C1
InChIInChI=1S/C9H11F3/c1-7-3-2-4-8(6-5-7)9(10,11)12/h3,5-6,8H,2,4H2,1H3
InChIKeyJXTXUNUGGQSNJI-UHFFFAOYSA-N
MW176.18 g/mol
LogP3.46
Rot. Bonds

About 2-methyl-5-(trifluoromethyl)cyclohepta-1,3-diene

2-methyl-5-(trifluoromethyl)cyclohepta-1,3-diene (PubChem CID 131983395) has the molecular formula C9H11F3 and a molecular weight of 176.18 g/mol. Its IUPAC name is 2-methyl-5-(trifluoromethyl)cyclohepta-1,3-diene.

Molecular Properties

Compound Name2-methyl-5-(trifluoromethyl)cyclohepta-1,3-diene
PubChem CID131983395
Molecular FormulaC9H11F3
Molecular Weight176.18 g/mol
Exact Mass176.08
IUPAC Name2-methyl-5-(trifluoromethyl)cyclohepta-1,3-diene
SMILESCC1=CCCC(C(F)(F)F)C=C1
InChIInChI=1S/C9H11F3/c1-7-3-2-4-8(6-5-7)9(10,11)12/h3,5-6,8H,2,4H2,1H3
InChIKeyJXTXUNUGGQSNJI-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(trifluoromethyl)cyclohepta-1,3-diene?
The IUPAC name of 2-methyl-5-(trifluoromethyl)cyclohepta-1,3-diene (CID 131983395) is 2-methyl-5-(trifluoromethyl)cyclohepta-1,3-diene.
What is the SMILES notation for 2-methyl-5-(trifluoromethyl)cyclohepta-1,3-diene?
The canonical SMILES for 2-methyl-5-(trifluoromethyl)cyclohepta-1,3-diene is CC1=CCCC(C(F)(F)F)C=C1.
What is the InChIKey of 2-methyl-5-(trifluoromethyl)cyclohepta-1,3-diene?
The InChIKey is JXTXUNUGGQSNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3/c1-7-3-2-4-8(6-5-7)9(10,11)12/h3,5-6,8H,2,4H2,1H3.
What are the key properties of 2-methyl-5-(trifluoromethyl)cyclohepta-1,3-diene?
2-methyl-5-(trifluoromethyl)cyclohepta-1,3-diene has a molecular weight of 176.18 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(trifluoromethyl)cyclohepta-1,3-diene is sourced from PubChem (CID 131983395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).