(E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C18H11F5N2O — CID 56584569

IUPAC(E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#CC(NC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1ccc(F)cc1F
InChIInChI=1S/C18H11F5N2O/c19-13-5-6-14(15(20)9-13)16(10-24)25-17(26)7-4-11-2-1-3-12(8-11)18(21,22)23/h1-9,16H,(H,25,26)/b7-4+
InChIKeyVLTZXQAMGYHWSB-QPJJXVBHSA-N
MW366.29 g/mol
LogP4.38
Rot. Bonds4

About (E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 56584569) has the molecular formula C18H11F5N2O and a molecular weight of 366.29 g/mol. Its IUPAC name is (E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID56584569
Molecular FormulaC18H11F5N2O
Molecular Weight366.29 g/mol
Exact Mass366.08
IUPAC Name(E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#CC(NC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1ccc(F)cc1F
InChIInChI=1S/C18H11F5N2O/c19-13-5-6-14(15(20)9-13)16(10-24)25-17(26)7-4-11-2-1-3-12(8-11)18(21,22)23/h1-9,16H,(H,25,26)/b7-4+
InChIKeyVLTZXQAMGYHWSB-QPJJXVBHSA-N
XLogP4.38
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 8782179
(E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 56536824
(E)-N-[(S)-cyano-(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 9246098
(Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide
CID 86904225
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
CID 56536847
(2R)-N-ethyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide
CID 8750344
N-(4-cyanophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3903026
N-(3-cyanophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4987366
4-[3-[[cyano-(2-fluorophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide
CID 71865211
(2S)-2-(2-fluorophenoxy)-N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]propanehydrazide
CID 7910893
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
2-methyl-N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide
CID 9220913

Frequently Asked Questions

What is the IUPAC name of (E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 56584569) is (E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#CC(NC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1ccc(F)cc1F.
What is the InChIKey of (E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is VLTZXQAMGYHWSB-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H11F5N2O/c19-13-5-6-14(15(20)9-13)16(10-24)25-17(26)7-4-11-2-1-3-12(8-11)18(21,22)23/h1-9,16H,(H,25,26)/b7-4+.
What are the key properties of (E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 366.29 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 56584569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).