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

C16H10F3NO3 — CID 3322189

IUPAC3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H10F3NO3/c17-16(18,19)13-3-1-2-12(10-13)15(21)9-6-11-4-7-14(8-5-11)20(22)23/h1-10H
InChIKeyATSHMFNBWPTQLJ-UHFFFAOYSA-N
MW321.25 g/mol
LogP4.51
Rot. Bonds4

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

3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 3322189) has the molecular formula C16H10F3NO3 and a molecular weight of 321.25 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID3322189
Molecular FormulaC16H10F3NO3
Molecular Weight321.25 g/mol
Exact Mass321.06
IUPAC Name3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H10F3NO3/c17-16(18,19)13-3-1-2-12(10-13)15(21)9-6-11-4-7-14(8-5-11)20(22)23/h1-10H
InChIKeyATSHMFNBWPTQLJ-UHFFFAOYSA-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)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6254493
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2367259
4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
CID 5145404
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6081728
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
N-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2887493
1-(3-aminophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 57365100
3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile
CID 52643746
(E)-3-(2-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 141495067
3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid
CID 52614208
3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4149722

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 3322189) is 3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is ATSHMFNBWPTQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO3/c17-16(18,19)13-3-1-2-12(10-13)15(21)9-6-11-4-7-14(8-5-11)20(22)23/h1-10H.
What are the key properties of 3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
3-(4-nitrophenyl)-1-[3-(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 3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 3322189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).