6-methylcyclohepta-1,4,6-triene-1-carbonitrile;3-[4-(trifluoromethyl)phenyl]propanoic acid

C19H18F3NO2 — CID 143209681

IUPAC6-methylcyclohepta-1,4,6-triene-1-carbonitrile;3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC1=CC(C#N)=CCC=C1.O=C(O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O2.C9H9N/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15;1-8-4-2-3-5-9(6-8)7-10/h1-2,4-5H,3,6H2,(H,14,15);2,4-6H,3H2,1H3
InChIKeyGJBUYFHFOWOPRD-UHFFFAOYSA-N
MW349.35 g/mol
LogP5.07
Rot. Bonds3

About 6-methylcyclohepta-1,4,6-triene-1-carbonitrile;3-[4-(trifluoromethyl)phenyl]propanoic acid

6-methylcyclohepta-1,4,6-triene-1-carbonitrile;3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 143209681) has the molecular formula C19H18F3NO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is 6-methylcyclohepta-1,4,6-triene-1-carbonitrile;3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name6-methylcyclohepta-1,4,6-triene-1-carbonitrile;3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID143209681
Molecular FormulaC19H18F3NO2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Name6-methylcyclohepta-1,4,6-triene-1-carbonitrile;3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC1=CC(C#N)=CCC=C1.O=C(O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O2.C9H9N/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15;1-8-4-2-3-5-9(6-8)7-10/h1-2,4-5H,3,6H2,(H,14,15);2,4-6H,3H2,1H3
InChIKeyGJBUYFHFOWOPRD-UHFFFAOYSA-N
XLogP5.07
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.35
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methylcyclohepta-1,4,6-triene-1-carbonitrile;3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 6-methylcyclohepta-1,4,6-triene-1-carbonitrile;3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 143209681) is 6-methylcyclohepta-1,4,6-triene-1-carbonitrile;3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 6-methylcyclohepta-1,4,6-triene-1-carbonitrile;3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 6-methylcyclohepta-1,4,6-triene-1-carbonitrile;3-[4-(trifluoromethyl)phenyl]propanoic acid is CC1=CC(C#N)=CCC=C1.O=C(O)CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-methylcyclohepta-1,4,6-triene-1-carbonitrile;3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is GJBUYFHFOWOPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2.C9H9N/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15;1-8-4-2-3-5-9(6-8)7-10/h1-2,4-5H,3,6H2,(H,14,15);2,4-6H,3H2,1H3.
What are the key properties of 6-methylcyclohepta-1,4,6-triene-1-carbonitrile;3-[4-(trifluoromethyl)phenyl]propanoic acid?
6-methylcyclohepta-1,4,6-triene-1-carbonitrile;3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 349.35 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylcyclohepta-1,4,6-triene-1-carbonitrile;3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 143209681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).