3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

C21H14F3N — CID 54553871

IUPAC3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCc1ccc2ccccc2c1C=C(C#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N/c1-14-9-10-15-5-2-3-8-19(15)20(14)12-17(13-25)16-6-4-7-18(11-16)21(22,23)24/h2-12H,1H3
InChIKeyZLUJMEQNWXPSKE-UHFFFAOYSA-N
MW337.34 g/mol
LogP6.23
Rot. Bonds2

About 3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 54553871) has the molecular formula C21H14F3N and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID54553871
Molecular FormulaC21H14F3N
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCc1ccc2ccccc2c1C=C(C#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N/c1-14-9-10-15-5-2-3-8-19(15)20(14)12-17(13-25)16-6-4-7-18(11-16)21(22,23)24/h2-12H,1H3
InChIKeyZLUJMEQNWXPSKE-UHFFFAOYSA-N
XLogP6.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.34
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile with MolForge

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

Launch Full Analysis

Related Compounds

9,10-Dimethylanthracene
CID 13076
9-Cyanoanthracene
CID 14586
1-Naphthalenecarbonitrile
CID 6846
1-Naphthaleneacetonitrile
CID 8596
9-Phenanthrenecarbonitrile
CID 17279
2-Naphthalenecarbonitrile
CID 11944
2-(9-Anthracenylmethylene)propanedinitrile
CID 41459
3,6-Dimethylphenanthrene
CID 15304
6-tert-Butyl-2,3-naphthalenedicarbonitrile
CID 613000
9,10-Dicyanoanthracene
CID 71035
2',3-Bis(trifluoromethyl)(1,1'-biphenyl)-4-carbonitrile
CID 44434099
1,4-Dimethylphenanthrene
CID 62758

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 54553871) is 3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is Cc1ccc2ccccc2c1C=C(C#N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is ZLUJMEQNWXPSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N/c1-14-9-10-15-5-2-3-8-19(15)20(14)12-17(13-25)16-6-4-7-18(11-16)21(22,23)24/h2-12H,1H3.
What are the key properties of 3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 337.34 g/mol, XLogP of 6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 54553871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).