3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enenitrile

C17H12F3N — CID 67905392

IUPAC3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enenitrile
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)ccc1C=CC#N
InChIInChI=1S/C17H12F3N/c1-12-10-15(8-7-13(12)5-3-9-21)14-4-2-6-16(11-14)17(18,19)20/h2-8,10-11H,1H3
InChIKeyBACTYHDXBJHMEX-UHFFFAOYSA-N
MW287.28 g/mol
LogP5.22
Rot. Bonds2

About 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enenitrile

3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enenitrile (PubChem CID 67905392) has the molecular formula C17H12F3N and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enenitrile
PubChem CID67905392
Molecular FormulaC17H12F3N
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enenitrile
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)ccc1C=CC#N
InChIInChI=1S/C17H12F3N/c1-12-10-15(8-7-13(12)5-3-9-21)14-4-2-6-16(11-14)17(18,19)20/h2-8,10-11H,1H3
InChIKeyBACTYHDXBJHMEX-UHFFFAOYSA-N
XLogP5.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.28
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enenitrile?
The IUPAC name of 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enenitrile (CID 67905392) is 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enenitrile?
The canonical SMILES for 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enenitrile is Cc1cc(-c2cccc(C(F)(F)F)c2)ccc1C=CC#N.
What is the InChIKey of 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enenitrile?
The InChIKey is BACTYHDXBJHMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N/c1-12-10-15(8-7-13(12)5-3-9-21)14-4-2-6-16(11-14)17(18,19)20/h2-8,10-11H,1H3.
What are the key properties of 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enenitrile?
3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enenitrile has a molecular weight of 287.28 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enenitrile is sourced from PubChem (CID 67905392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).