(E)-3-[4-[4-cyano-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylprop-2-enamide

C16H11F3N2OS — CID 175394249

IUPAC(E)-3-[4-[4-cyano-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(-c2ccc(C#N)cc2C(F)(F)F)cs1)C(N)=O
InChIInChI=1S/C16H11F3N2OS/c1-9(15(21)22)4-12-6-11(8-23-12)13-3-2-10(7-20)5-14(13)16(17,18)19/h2-6,8H,1H3,(H2,21,22)/b9-4+
InChIKeyDQPGFVPQYMOWTD-RUDMXATFSA-N
MW336.34 g/mol
LogP4.19
Rot. Bonds3

About (E)-3-[4-[4-cyano-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylprop-2-enamide

(E)-3-[4-[4-cyano-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylprop-2-enamide (PubChem CID 175394249) has the molecular formula C16H11F3N2OS and a molecular weight of 336.34 g/mol. Its IUPAC name is (E)-3-[4-[4-cyano-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[4-cyano-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylprop-2-enamide
PubChem CID175394249
Molecular FormulaC16H11F3N2OS
Molecular Weight336.34 g/mol
Exact Mass336.05
IUPAC Name(E)-3-[4-[4-cyano-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylprop-2-enamide
SMILESC/C(=C\c1cc(-c2ccc(C#N)cc2C(F)(F)F)cs1)C(N)=O
InChIInChI=1S/C16H11F3N2OS/c1-9(15(21)22)4-12-6-11(8-23-12)13-3-2-10(7-20)5-14(13)16(17,18)19/h2-6,8H,1H3,(H2,21,22)/b9-4+
InChIKeyDQPGFVPQYMOWTD-RUDMXATFSA-N
XLogP4.19
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-cyano-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-[4-cyano-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylprop-2-enamide (CID 175394249) is (E)-3-[4-[4-cyano-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[4-cyano-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[4-cyano-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylprop-2-enamide is C/C(=C\c1cc(-c2ccc(C#N)cc2C(F)(F)F)cs1)C(N)=O.
What is the InChIKey of (E)-3-[4-[4-cyano-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylprop-2-enamide?
The InChIKey is DQPGFVPQYMOWTD-RUDMXATFSA-N. The full InChI is InChI=1S/C16H11F3N2OS/c1-9(15(21)22)4-12-6-11(8-23-12)13-3-2-10(7-20)5-14(13)16(17,18)19/h2-6,8H,1H3,(H2,21,22)/b9-4+.
What are the key properties of (E)-3-[4-[4-cyano-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylprop-2-enamide?
(E)-3-[4-[4-cyano-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylprop-2-enamide has a molecular weight of 336.34 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-cyano-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 175394249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).