(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C16H10F3NO3 — CID 6254493

IUPAC(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10F3NO3/c17-16(18,19)13-6-1-11(2-7-13)3-10-15(21)12-4-8-14(9-5-12)20(22)23/h1-10H/b10-3+
InChIKeyVDOPYNHTWOKWPC-XCVCLJGOSA-N
MW321.25 g/mol
LogP4.51
Rot. Bonds4

About (E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 6254493) has the molecular formula C16H10F3NO3 and a molecular weight of 321.25 g/mol. Its IUPAC name is (E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID6254493
Molecular FormulaC16H10F3NO3
Molecular Weight321.25 g/mol
Exact Mass321.06
IUPAC Name(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10F3NO3/c17-16(18,19)13-6-1-11(2-7-13)3-10-15(21)12-4-8-14(9-5-12)20(22)23/h1-10H/b10-3+
InChIKeyVDOPYNHTWOKWPC-XCVCLJGOSA-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

3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3322189
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2781337
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 160916469
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637
1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene
CID 9036037
3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4149722
(E)-3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6021810
2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenoxy]acetonitrile
CID 6215163
N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide
CID 6372239
1-(4-morpholin-4-ylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4559641
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 6254493) is (E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is VDOPYNHTWOKWPC-XCVCLJGOSA-N. The full InChI is InChI=1S/C16H10F3NO3/c17-16(18,19)13-6-1-11(2-7-13)3-10-15(21)12-4-8-14(9-5-12)20(22)23/h1-10H/b10-3+.
What are the key properties of (E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(4-nitrophenyl)-3-[4-(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-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6254493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).