7-azulen-1-yl-8,8,8-trifluoro-3-methylocta-2,4,6-trienenitrile

C19H14F3N — CID 54468686

IUPAC7-azulen-1-yl-8,8,8-trifluoro-3-methylocta-2,4,6-trienenitrile
SMILESCC(C=CC=C(c1ccc2cccccc1-2)C(F)(F)F)=CC#N
InChIInChI=1S/C19H14F3N/c1-14(12-13-23)6-5-9-18(19(20,21)22)17-11-10-15-7-3-2-4-8-16(15)17/h2-12H,1H3
InChIKeyXGTRKKZZYHKSKL-UHFFFAOYSA-N
MW313.32 g/mol
LogP5.76
Rot. Bonds3

About 7-azulen-1-yl-8,8,8-trifluoro-3-methylocta-2,4,6-trienenitrile

7-azulen-1-yl-8,8,8-trifluoro-3-methylocta-2,4,6-trienenitrile (PubChem CID 54468686) has the molecular formula C19H14F3N and a molecular weight of 313.32 g/mol. Its IUPAC name is 7-azulen-1-yl-8,8,8-trifluoro-3-methylocta-2,4,6-trienenitrile.

Molecular Properties

Compound Name7-azulen-1-yl-8,8,8-trifluoro-3-methylocta-2,4,6-trienenitrile
PubChem CID54468686
Molecular FormulaC19H14F3N
Molecular Weight313.32 g/mol
Exact Mass313.11
IUPAC Name7-azulen-1-yl-8,8,8-trifluoro-3-methylocta-2,4,6-trienenitrile
SMILESCC(C=CC=C(c1ccc2cccccc1-2)C(F)(F)F)=CC#N
InChIInChI=1S/C19H14F3N/c1-14(12-13-23)6-5-9-18(19(20,21)22)17-11-10-15-7-3-2-4-8-16(15)17/h2-12H,1H3
InChIKeyXGTRKKZZYHKSKL-UHFFFAOYSA-N
XLogP5.76
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.32
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 7-azulen-1-yl-8,8,8-trifluoro-3-methylocta-2,4,6-trienenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-azulen-1-yl-8,8,8-trifluoro-3-methylocta-2,4,6-trienenitrile?
The IUPAC name of 7-azulen-1-yl-8,8,8-trifluoro-3-methylocta-2,4,6-trienenitrile (CID 54468686) is 7-azulen-1-yl-8,8,8-trifluoro-3-methylocta-2,4,6-trienenitrile.
What is the SMILES notation for 7-azulen-1-yl-8,8,8-trifluoro-3-methylocta-2,4,6-trienenitrile?
The canonical SMILES for 7-azulen-1-yl-8,8,8-trifluoro-3-methylocta-2,4,6-trienenitrile is CC(C=CC=C(c1ccc2cccccc1-2)C(F)(F)F)=CC#N.
What is the InChIKey of 7-azulen-1-yl-8,8,8-trifluoro-3-methylocta-2,4,6-trienenitrile?
The InChIKey is XGTRKKZZYHKSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N/c1-14(12-13-23)6-5-9-18(19(20,21)22)17-11-10-15-7-3-2-4-8-16(15)17/h2-12H,1H3.
What are the key properties of 7-azulen-1-yl-8,8,8-trifluoro-3-methylocta-2,4,6-trienenitrile?
7-azulen-1-yl-8,8,8-trifluoro-3-methylocta-2,4,6-trienenitrile has a molecular weight of 313.32 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azulen-1-yl-8,8,8-trifluoro-3-methylocta-2,4,6-trienenitrile is sourced from PubChem (CID 54468686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).