(E)-3-phenyl-N-[N'-(trifluoromethoxy)carbamimidoyl]prop-2-enamide

C11H10F3N3O2 — CID 173169651

IUPAC(E)-3-phenyl-N-[N'-(trifluoromethoxy)carbamimidoyl]prop-2-enamide
SMILESNC(=NOC(F)(F)F)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C11H10F3N3O2/c12-11(13,14)19-17-10(15)16-9(18)7-6-8-4-2-1-3-5-8/h1-7H,(H3,15,16,17,18)/b7-6+
InChIKeyCVJIJLATNHYNDI-VOTSOKGWSA-N
MW273.21 g/mol
LogP1.58
Rot. Bonds3

About (E)-3-phenyl-N-[N'-(trifluoromethoxy)carbamimidoyl]prop-2-enamide

(E)-3-phenyl-N-[N'-(trifluoromethoxy)carbamimidoyl]prop-2-enamide (PubChem CID 173169651) has the molecular formula C11H10F3N3O2 and a molecular weight of 273.21 g/mol. Its IUPAC name is (E)-3-phenyl-N-[N'-(trifluoromethoxy)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[N'-(trifluoromethoxy)carbamimidoyl]prop-2-enamide
PubChem CID173169651
Molecular FormulaC11H10F3N3O2
Molecular Weight273.21 g/mol
Exact Mass273.07
IUPAC Name(E)-3-phenyl-N-[N'-(trifluoromethoxy)carbamimidoyl]prop-2-enamide
SMILESNC(=NOC(F)(F)F)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C11H10F3N3O2/c12-11(13,14)19-17-10(15)16-9(18)7-6-8-4-2-1-3-5-8/h1-7H,(H3,15,16,17,18)/b7-6+
InChIKeyCVJIJLATNHYNDI-VOTSOKGWSA-N
XLogP1.58
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-N-(2,2,2-trifluoroacetyl)prop-2-enamide
CID 57300906
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
N-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide
CID 91609124
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044
2,2-dimethyl-N-[(E)-3-phenylprop-2-enoyl]propanamide
CID 102034049
(E)-N-[N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 172964207
O-methyl N-(3-phenylprop-2-enoyl)carbamothioate
CID 2826352
3-phenyl-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 708108
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
(E)-N-(2-methoxyacetyl)-3-phenylprop-2-enamide
CID 70157750
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
3-[4-(2-phenylethenyl)phenyl]prop-2-enehydrazide
CID 70432340

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[N'-(trifluoromethoxy)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[N'-(trifluoromethoxy)carbamimidoyl]prop-2-enamide (CID 173169651) is (E)-3-phenyl-N-[N'-(trifluoromethoxy)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[N'-(trifluoromethoxy)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[N'-(trifluoromethoxy)carbamimidoyl]prop-2-enamide is NC(=NOC(F)(F)F)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-3-phenyl-N-[N'-(trifluoromethoxy)carbamimidoyl]prop-2-enamide?
The InChIKey is CVJIJLATNHYNDI-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H10F3N3O2/c12-11(13,14)19-17-10(15)16-9(18)7-6-8-4-2-1-3-5-8/h1-7H,(H3,15,16,17,18)/b7-6+.
What are the key properties of (E)-3-phenyl-N-[N'-(trifluoromethoxy)carbamimidoyl]prop-2-enamide?
(E)-3-phenyl-N-[N'-(trifluoromethoxy)carbamimidoyl]prop-2-enamide has a molecular weight of 273.21 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[N'-(trifluoromethoxy)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 173169651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).