(Z)-3-(2-bromophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

C15H8BrF3N2 — CID 24662545

IUPAC(Z)-3-(2-bromophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1Br)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H8BrF3N2/c16-13-4-2-1-3-10(13)7-11(8-20)14-6-5-12(9-21-14)15(17,18)19/h1-7,9H/b11-7+
InChIKeyKESSLFWBDVJYGD-YRNVUSSQSA-N
MW353.14 g/mol
LogP4.93
Rot. Bonds2

About (Z)-3-(2-bromophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

(Z)-3-(2-bromophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (PubChem CID 24662545) has the molecular formula C15H8BrF3N2 and a molecular weight of 353.14 g/mol. Its IUPAC name is (Z)-3-(2-bromophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-bromophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
PubChem CID24662545
Molecular FormulaC15H8BrF3N2
Molecular Weight353.14 g/mol
Exact Mass351.98
IUPAC Name(Z)-3-(2-bromophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1Br)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H8BrF3N2/c16-13-4-2-1-3-10(13)7-11(8-20)14-6-5-12(9-21-14)15(17,18)19/h1-7,9H/b11-7+
InChIKeyKESSLFWBDVJYGD-YRNVUSSQSA-N
XLogP4.93
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 54.93
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-(2-bromophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-bromophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (CID 24662545) is (Z)-3-(2-bromophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-bromophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-bromophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is N#C/C(=C\c1ccccc1Br)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (Z)-3-(2-bromophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The InChIKey is KESSLFWBDVJYGD-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H8BrF3N2/c16-13-4-2-1-3-10(13)7-11(8-20)14-6-5-12(9-21-14)15(17,18)19/h1-7,9H/b11-7+.
What are the key properties of (Z)-3-(2-bromophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
(Z)-3-(2-bromophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile has a molecular weight of 353.14 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 24662545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).