(E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

C16H10F3NO3 — CID 9447942

IUPAC(E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1C(F)(F)F)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H10F3NO3/c17-16(18,19)13-7-3-1-5-11(13)9-10-15(21)12-6-2-4-8-14(12)20(22)23/h1-10H/b10-9+
InChIKeyKZYNMGGWCQCZCK-MDZDMXLPSA-N
MW321.25 g/mol
LogP4.51
Rot. Bonds4

About (E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 9447942) has the molecular formula C16H10F3NO3 and a molecular weight of 321.25 g/mol. Its IUPAC name is (E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID9447942
Molecular FormulaC16H10F3NO3
Molecular Weight321.25 g/mol
Exact Mass321.06
IUPAC Name(E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1C(F)(F)F)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H10F3NO3/c17-16(18,19)13-7-3-1-5-11(13)9-10-15(21)12-6-2-4-8-14(12)20(22)23/h1-10H/b10-9+
InChIKeyKZYNMGGWCQCZCK-MDZDMXLPSA-N
XLogP4.51
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-fluorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561003
(E)-3-(4-bromo-2-fluorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447988
(E)-1-(2,5-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8832351
(E)-3-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8853878
(E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 8832346
(E)-1-(2,4-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 8826829
(E)-1-(2-methoxy-3-pyridinyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 118567668
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561011
(E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561012
3-(methylamino)-1-(2-nitrophenyl)prop-2-en-1-one
CID 75609461
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 9447942) is (E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccccc1C(F)(F)F)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is KZYNMGGWCQCZCK-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H10F3NO3/c17-16(18,19)13-7-3-1-5-11(13)9-10-15(21)12-6-2-4-8-14(12)20(22)23/h1-10H/b10-9+.
What are the key properties of (E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 321.25 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 9447942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).