(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide

C13H11F3N2O2 — CID 78780303

IUPAC(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESN#CCOc1ccc(/C=C/C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)9-18-12(19)6-3-10-1-4-11(5-2-10)20-8-7-17/h1-6H,8-9H2,(H,18,19)/b6-3+
InChIKeySZJUGOGPPCBDSA-ZZXKWVIFSA-N
MW284.24 g/mol
LogP2.28
Rot. Bonds5

About (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide

(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 78780303) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID78780303
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESN#CCOc1ccc(/C=C/C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)9-18-12(19)6-3-10-1-4-11(5-2-10)20-8-7-17/h1-6H,8-9H2,(H,18,19)/b6-3+
InChIKeySZJUGOGPPCBDSA-ZZXKWVIFSA-N
XLogP2.28
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.28
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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Related Compounds

3-[4-(cyanomethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide
CID 111485986
(E)-3-[4-(cyanomethoxy)phenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 26796222
(E)-3-[4-(cyanomethoxy)phenyl]-N-[2-(4-methoxyphenoxy)ethyl]prop-2-enamide
CID 27174006
(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
CID 24676756
3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111471057
2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenoxy]acetonitrile
CID 6215163
(E)-N-(4-chlorophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26581088
(E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26537076
3-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 102603527
2-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetonitrile
CID 9027290
(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 37315764
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215161

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 78780303) is (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide is N#CCOc1ccc(/C=C/C(=O)NCC(F)(F)F)cc1.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is SZJUGOGPPCBDSA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c14-13(15,16)9-18-12(19)6-3-10-1-4-11(5-2-10)20-8-7-17/h1-6H,8-9H2,(H,18,19)/b6-3+.
What are the key properties of (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 284.24 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 78780303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).