3-[7-methyl-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]propanenitrile

C12H12F3N — CID 90982951

IUPAC3-[7-methyl-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]propanenitrile
SMILESCC1C=CC=C(C(F)(F)F)C=C1CCC#N
InChIInChI=1S/C12H12F3N/c1-9-4-2-6-11(12(13,14)15)8-10(9)5-3-7-16/h2,4,6,8-9H,3,5H2,1H3
InChIKeyFSAQMPDDEBOVGJ-UHFFFAOYSA-N
MW227.23 g/mol
LogP3.91
Rot. Bonds2

About 3-[7-methyl-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]propanenitrile

3-[7-methyl-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]propanenitrile (PubChem CID 90982951) has the molecular formula C12H12F3N and a molecular weight of 227.23 g/mol. Its IUPAC name is 3-[7-methyl-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[7-methyl-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]propanenitrile
PubChem CID90982951
Molecular FormulaC12H12F3N
Molecular Weight227.23 g/mol
Exact Mass227.09
IUPAC Name3-[7-methyl-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]propanenitrile
SMILESCC1C=CC=C(C(F)(F)F)C=C1CCC#N
InChIInChI=1S/C12H12F3N/c1-9-4-2-6-11(12(13,14)15)8-10(9)5-3-7-16/h2,4,6,8-9H,3,5H2,1H3
InChIKeyFSAQMPDDEBOVGJ-UHFFFAOYSA-N
XLogP3.91
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[7-methyl-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]propanenitrile?
The IUPAC name of 3-[7-methyl-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]propanenitrile (CID 90982951) is 3-[7-methyl-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]propanenitrile.
What is the SMILES notation for 3-[7-methyl-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]propanenitrile?
The canonical SMILES for 3-[7-methyl-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]propanenitrile is CC1C=CC=C(C(F)(F)F)C=C1CCC#N.
What is the InChIKey of 3-[7-methyl-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]propanenitrile?
The InChIKey is FSAQMPDDEBOVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N/c1-9-4-2-6-11(12(13,14)15)8-10(9)5-3-7-16/h2,4,6,8-9H,3,5H2,1H3.
What are the key properties of 3-[7-methyl-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]propanenitrile?
3-[7-methyl-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]propanenitrile has a molecular weight of 227.23 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-methyl-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]propanenitrile is sourced from PubChem (CID 90982951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).