(E)-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide

C13H14F3NO2 — CID 23548847

IUPAC(E)-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCC(C)NC(=O)/C=C/c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2/c1-9(2)17-12(18)7-6-10-4-3-5-11(8-10)19-13(14,15)16/h3-9H,1-2H3,(H,17,18)/b7-6+
InChIKeyPXJNDQHAUBGESA-VOTSOKGWSA-N
MW273.25 g/mol
LogP3.12
Rot. Bonds4

About (E)-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 23548847) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is (E)-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID23548847
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name(E)-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCC(C)NC(=O)/C=C/c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2/c1-9(2)17-12(18)7-6-10-4-3-5-11(8-10)19-13(14,15)16/h3-9H,1-2H3,(H,17,18)/b7-6+
InChIKeyPXJNDQHAUBGESA-VOTSOKGWSA-N
XLogP3.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide (CID 23548847) is (E)-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide is CC(C)NC(=O)/C=C/c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (E)-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is PXJNDQHAUBGESA-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-9(2)17-12(18)7-6-10-4-3-5-11(8-10)19-13(14,15)16/h3-9H,1-2H3,(H,17,18)/b7-6+.
What are the key properties of (E)-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 273.25 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 23548847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).