(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

C14H8BrF3N2 — CID 11508364

IUPAC(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)c[nH]1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H8BrF3N2/c15-12-6-13(20-8-12)5-10(7-19)9-1-3-11(4-2-9)14(16,17)18/h1-6,8,20H/b10-5+
InChIKeyMHHCIWRSWMBUJS-BJMVGYQFSA-N
MW341.13 g/mol
LogP4.86
Rot. Bonds2

About (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 11508364) has the molecular formula C14H8BrF3N2 and a molecular weight of 341.13 g/mol. Its IUPAC name is (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID11508364
Molecular FormulaC14H8BrF3N2
Molecular Weight341.13 g/mol
Exact Mass339.98
IUPAC Name(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)c[nH]1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H8BrF3N2/c15-12-6-13(20-8-12)5-10(7-19)9-1-3-11(4-2-9)14(16,17)18/h1-6,8,20H/b10-5+
InChIKeyMHHCIWRSWMBUJS-BJMVGYQFSA-N
XLogP4.86
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.13
LogP ≤ 54.86
H-Bond Donors ≤ 51
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 (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 11508364) is (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is N#C/C(=C\c1cc(Br)c[nH]1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is MHHCIWRSWMBUJS-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H8BrF3N2/c15-12-6-13(20-8-12)5-10(7-19)9-1-3-11(4-2-9)14(16,17)18/h1-6,8,20H/b10-5+.
What are the key properties of (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
(Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 341.13 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromo-1H-pyrrol-2-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 11508364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).