(Z)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile

C20H12F3NO — CID 686552

IUPAC(Z)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccccc1
InChIInChI=1S/C20H12F3NO/c21-20(22,23)17-8-4-7-15(11-17)19-10-9-18(25-19)12-16(13-24)14-5-2-1-3-6-14/h1-12H/b16-12+
InChIKeyUDVRTTNBFCCHNR-FOWTUZBSSA-N
MW339.32 g/mol
LogP6.03
Rot. Bonds3

About (Z)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile

(Z)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile (PubChem CID 686552) has the molecular formula C20H12F3NO and a molecular weight of 339.32 g/mol. Its IUPAC name is (Z)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
PubChem CID686552
Molecular FormulaC20H12F3NO
Molecular Weight339.32 g/mol
Exact Mass339.09
IUPAC Name(Z)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccccc1
InChIInChI=1S/C20H12F3NO/c21-20(22,23)17-8-4-7-15(11-17)19-10-9-18(25-19)12-16(13-24)14-5-2-1-3-6-14/h1-12H/b16-12+
InChIKeyUDVRTTNBFCCHNR-FOWTUZBSSA-N
XLogP6.03
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.32
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (Z)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile (CID 686552) is (Z)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccccc1.
What is the InChIKey of (Z)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile?
The InChIKey is UDVRTTNBFCCHNR-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H12F3NO/c21-20(22,23)17-8-4-7-15(11-17)19-10-9-18(25-19)12-16(13-24)14-5-2-1-3-6-14/h1-12H/b16-12+.
What are the key properties of (Z)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile?
(Z)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile has a molecular weight of 339.32 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 686552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).