(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile

C17H9BrF3NO2 — CID 9337337

IUPAC(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)ccc1OC(F)F)C(=O)c1ccccc1F
InChIInChI=1S/C17H9BrF3NO2/c18-12-5-6-15(24-17(20)21)10(8-12)7-11(9-22)16(23)13-3-1-2-4-14(13)19/h1-8,17H/b11-7+
InChIKeyPXZGEVIKSCXVJH-YRNVUSSQSA-N
MW396.16 g/mol
LogP4.98
Rot. Bonds5

About (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile

(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile (PubChem CID 9337337) has the molecular formula C17H9BrF3NO2 and a molecular weight of 396.16 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile
PubChem CID9337337
Molecular FormulaC17H9BrF3NO2
Molecular Weight396.16 g/mol
Exact Mass394.98
IUPAC Name(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)ccc1OC(F)F)C(=O)c1ccccc1F
InChIInChI=1S/C17H9BrF3NO2/c18-12-5-6-15(24-17(20)21)10(8-12)7-11(9-22)16(23)13-3-1-2-4-14(13)19/h1-8,17H/b11-7+
InChIKeyPXZGEVIKSCXVJH-YRNVUSSQSA-N
XLogP4.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.16
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337141
(E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336401
(Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 74766181
(E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337234
3-[5-bromo-2-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile
CID 4238044
(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 124660759
(4-bromo-2-formylphenyl) 2-fluorobenzoate
CID 1331601
2-(1,3-benzothiazol-2-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 5030436
(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336653
(E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 9337068
(E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 9337235
3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4534083

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile (CID 9337337) is (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile is N#C/C(=C\c1cc(Br)ccc1OC(F)F)C(=O)c1ccccc1F.
What is the InChIKey of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile?
The InChIKey is PXZGEVIKSCXVJH-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H9BrF3NO2/c18-12-5-6-15(24-17(20)21)10(8-12)7-11(9-22)16(23)13-3-1-2-4-14(13)19/h1-8,17H/b11-7+.
What are the key properties of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile?
(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile has a molecular weight of 396.16 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 9337337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).