(Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C15H8BrF3N2OS — CID 99910341

IUPAC(Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/c1cc(Br)cs1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H8BrF3N2OS/c16-11-6-13(23-8-11)4-9(7-20)14(22)21-12-3-1-2-10(5-12)15(17,18)19/h1-6,8H,(H,21,22)/b9-4-
InChIKeyCXYQOSPYOZVAKF-WTKPLQERSA-N
MW401.21 g/mol
LogP5.08
Rot. Bonds3

About (Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 99910341) has the molecular formula C15H8BrF3N2OS and a molecular weight of 401.21 g/mol. Its IUPAC name is (Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID99910341
Molecular FormulaC15H8BrF3N2OS
Molecular Weight401.21 g/mol
Exact Mass399.95
IUPAC Name(Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/c1cc(Br)cs1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H8BrF3N2OS/c16-11-6-13(23-8-11)4-9(7-20)14(22)21-12-3-1-2-10(5-12)15(17,18)19/h1-6,8H,(H,21,22)/b9-4-
InChIKeyCXYQOSPYOZVAKF-WTKPLQERSA-N
XLogP5.08
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.21
LogP ≤ 55.08
H-Bond Donors ≤ 51
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

(Z)-3-(5-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 93045438
(Z)-3-(3-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1268582
3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5124565
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4098860
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733
(Z)-2-cyano-3-(1-ethylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126245832
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 126235573
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 7911703
(Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826267
3-(5-bromo-1H-indol-3-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5237781
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 4006884

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 99910341) is (Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C/c1cc(Br)cs1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is CXYQOSPYOZVAKF-WTKPLQERSA-N. The full InChI is InChI=1S/C15H8BrF3N2OS/c16-11-6-13(23-8-11)4-9(7-20)14(22)21-12-3-1-2-10(5-12)15(17,18)19/h1-6,8H,(H,21,22)/b9-4-.
What are the key properties of (Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 401.21 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 99910341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).