(Z)-N-(cyanomethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide

C15H13F5N2O3 — CID 97378359

IUPAC(Z)-N-(cyanomethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCOc1cccc(/C=C\C(=O)N(CC#N)CC(F)(F)F)c1OC(F)F
InChIInChI=1S/C15H13F5N2O3/c1-24-11-4-2-3-10(13(11)25-14(16)17)5-6-12(23)22(8-7-21)9-15(18,19)20/h2-6,14H,8-9H2,1H3/b6-5-
InChIKeySIGNPULCOWUVMH-WAYWQWQTSA-N
MW364.27 g/mol
LogP3.22
Rot. Bonds7

About (Z)-N-(cyanomethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide

(Z)-N-(cyanomethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 97378359) has the molecular formula C15H13F5N2O3 and a molecular weight of 364.27 g/mol. Its IUPAC name is (Z)-N-(cyanomethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(cyanomethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID97378359
Molecular FormulaC15H13F5N2O3
Molecular Weight364.27 g/mol
Exact Mass364.08
IUPAC Name(Z)-N-(cyanomethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCOc1cccc(/C=C\C(=O)N(CC#N)CC(F)(F)F)c1OC(F)F
InChIInChI=1S/C15H13F5N2O3/c1-24-11-4-2-3-10(13(11)25-14(16)17)5-6-12(23)22(8-7-21)9-15(18,19)20/h2-6,14H,8-9H2,1H3/b6-5-
InChIKeySIGNPULCOWUVMH-WAYWQWQTSA-N
XLogP3.22
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(cyanomethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of (Z)-N-(cyanomethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 97378359) is (Z)-N-(cyanomethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(cyanomethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for (Z)-N-(cyanomethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide is COc1cccc(/C=C\C(=O)N(CC#N)CC(F)(F)F)c1OC(F)F.
What is the InChIKey of (Z)-N-(cyanomethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is SIGNPULCOWUVMH-WAYWQWQTSA-N. The full InChI is InChI=1S/C15H13F5N2O3/c1-24-11-4-2-3-10(13(11)25-14(16)17)5-6-12(23)22(8-7-21)9-15(18,19)20/h2-6,14H,8-9H2,1H3/b6-5-.
What are the key properties of (Z)-N-(cyanomethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
(Z)-N-(cyanomethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 364.27 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(cyanomethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 97378359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).