(Z)-3-(1-propan-2-ylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

C17H15F3N2 — CID 50853937

IUPAC(Z)-3-(1-propan-2-ylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCC(C)n1ccc(/C=C(\C#N)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H15F3N2/c1-12(2)22-7-6-13(11-22)8-15(10-21)14-4-3-5-16(9-14)17(18,19)20/h3-9,11-12H,1-2H3/b15-8+
InChIKeyDVUHQNHXLQOGEG-OVCLIPMQSA-N
MW304.32 g/mol
LogP5.15
Rot. Bonds3

About (Z)-3-(1-propan-2-ylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

(Z)-3-(1-propan-2-ylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 50853937) has the molecular formula C17H15F3N2 and a molecular weight of 304.32 g/mol. Its IUPAC name is (Z)-3-(1-propan-2-ylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(1-propan-2-ylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID50853937
Molecular FormulaC17H15F3N2
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name(Z)-3-(1-propan-2-ylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCC(C)n1ccc(/C=C(\C#N)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H15F3N2/c1-12(2)22-7-6-13(11-22)8-15(10-21)14-4-3-5-16(9-14)17(18,19)20/h3-9,11-12H,1-2H3/b15-8+
InChIKeyDVUHQNHXLQOGEG-OVCLIPMQSA-N
XLogP5.15
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.32
LogP ≤ 55.15
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)-3-(1-propan-2-ylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(1-propan-2-ylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 50853937) is (Z)-3-(1-propan-2-ylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(1-propan-2-ylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(1-propan-2-ylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is CC(C)n1ccc(/C=C(\C#N)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of (Z)-3-(1-propan-2-ylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is DVUHQNHXLQOGEG-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H15F3N2/c1-12(2)22-7-6-13(11-22)8-15(10-21)14-4-3-5-16(9-14)17(18,19)20/h3-9,11-12H,1-2H3/b15-8+.
What are the key properties of (Z)-3-(1-propan-2-ylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
(Z)-3-(1-propan-2-ylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 304.32 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-propan-2-ylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 50853937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).