(E)-2-(1H-pyrrole-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

C15H9F3N2O — CID 71508567

IUPAC(E)-2-(1H-pyrrole-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(C(F)(F)F)cc1)C(=O)c1ccc[nH]1
InChIInChI=1S/C15H9F3N2O/c16-15(17,18)12-5-3-10(4-6-12)8-11(9-19)14(21)13-2-1-7-20-13/h1-8,20H/b11-8+
InChIKeyUUQLQPKFGJAIPV-DHZHZOJOSA-N
MW290.24 g/mol
LogP3.82
Rot. Bonds3

About (E)-2-(1H-pyrrole-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

(E)-2-(1H-pyrrole-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 71508567) has the molecular formula C15H9F3N2O and a molecular weight of 290.24 g/mol. Its IUPAC name is (E)-2-(1H-pyrrole-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-pyrrole-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID71508567
Molecular FormulaC15H9F3N2O
Molecular Weight290.24 g/mol
Exact Mass290.07
IUPAC Name(E)-2-(1H-pyrrole-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(C(F)(F)F)cc1)C(=O)c1ccc[nH]1
InChIInChI=1S/C15H9F3N2O/c16-15(17,18)12-5-3-10(4-6-12)8-11(9-19)14(21)13-2-1-7-20-13/h1-8,20H/b11-8+
InChIKeyUUQLQPKFGJAIPV-DHZHZOJOSA-N
XLogP3.82
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-pyrrole-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-pyrrole-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 71508567) is (E)-2-(1H-pyrrole-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-pyrrole-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-pyrrole-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is N#C/C(=C\c1ccc(C(F)(F)F)cc1)C(=O)c1ccc[nH]1.
What is the InChIKey of (E)-2-(1H-pyrrole-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is UUQLQPKFGJAIPV-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H9F3N2O/c16-15(17,18)12-5-3-10(4-6-12)8-11(9-19)14(21)13-2-1-7-20-13/h1-8,20H/b11-8+.
What are the key properties of (E)-2-(1H-pyrrole-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
(E)-2-(1H-pyrrole-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 290.24 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-pyrrole-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 71508567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).