(E)-3-[2-(difluoromethoxy)phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide

C11H9F2N5O2 — CID 75533554

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1OC(F)F)Nc1nn[nH]n1
InChIInChI=1S/C11H9F2N5O2/c12-10(13)20-8-4-2-1-3-7(8)5-6-9(19)14-11-15-17-18-16-11/h1-6,10H,(H2,14,15,16,17,18,19)/b6-5+
InChIKeyOMANBXGNSKWEFI-AATRIKPKSA-N
MW281.22 g/mol
LogP1.45
Rot. Bonds5

About (E)-3-[2-(difluoromethoxy)phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide

(E)-3-[2-(difluoromethoxy)phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide (PubChem CID 75533554) has the molecular formula C11H9F2N5O2 and a molecular weight of 281.22 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide
PubChem CID75533554
Molecular FormulaC11H9F2N5O2
Molecular Weight281.22 g/mol
Exact Mass281.07
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1OC(F)F)Nc1nn[nH]n1
InChIInChI=1S/C11H9F2N5O2/c12-10(13)20-8-4-2-1-3-7(8)5-6-9(19)14-11-15-17-18-16-11/h1-6,10H,(H2,14,15,16,17,18,19)/b6-5+
InChIKeyOMANBXGNSKWEFI-AATRIKPKSA-N
XLogP1.45
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 169482051
(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 47137697
(E)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857424
(E)-3-[2-(difluoromethoxy)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 46689077
N-[4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 24601687
(E)-N-(2,4-dibromophenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16591585
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 43040220
(E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(sulfamoylmethyl)phenyl]prop-2-enamide
CID 134019456
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 134036355
(E)-3-[2-(difluoromethoxy)phenyl]-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)prop-2-enamide
CID 16602936
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(methylcarbamoylamino)phenyl]prop-2-enamide
CID 36824573
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide
CID 82153807

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide (CID 75533554) is (E)-3-[2-(difluoromethoxy)phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide is O=C(/C=C/c1ccccc1OC(F)F)Nc1nn[nH]n1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide?
The InChIKey is OMANBXGNSKWEFI-AATRIKPKSA-N. The full InChI is InChI=1S/C11H9F2N5O2/c12-10(13)20-8-4-2-1-3-7(8)5-6-9(19)14-11-15-17-18-16-11/h1-6,10H,(H2,14,15,16,17,18,19)/b6-5+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide?
(E)-3-[2-(difluoromethoxy)phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide has a molecular weight of 281.22 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide is sourced from PubChem (CID 75533554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).