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

C17H9F6N — CID 2795844

IUPAC2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H9F6N/c18-16(19,20)14-6-4-11(5-7-14)8-13(10-24)12-2-1-3-15(9-12)17(21,22)23/h1-9H
InChIKeyIMBNBIFROMWBTM-UHFFFAOYSA-N
MW341.25 g/mol
LogP5.79
Rot. Bonds2

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

2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 2795844) has the molecular formula C17H9F6N and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID2795844
Molecular FormulaC17H9F6N
Molecular Weight341.25 g/mol
Exact Mass341.06
IUPAC Name2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H9F6N/c18-16(19,20)14-6-4-11(5-7-14)8-13(10-24)12-2-1-3-15(9-12)17(21,22)23/h1-9H
InChIKeyIMBNBIFROMWBTM-UHFFFAOYSA-N
XLogP5.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.25
LogP ≤ 55.79
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'}

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Related Compounds

(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 124549989
(Z)-3-(1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 50855158
(Z)-3-(1-propan-2-ylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 50853937
(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394613
2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile
CID 2890174
(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 67598062
2-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 3979739
3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 54553871
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate
CID 39112779
3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 2820360
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5145578

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 2795844) is 2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is N#CC(=Cc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is IMBNBIFROMWBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F6N/c18-16(19,20)14-6-4-11(5-7-14)8-13(10-24)12-2-1-3-15(9-12)17(21,22)23/h1-9H.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 341.25 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 2795844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).