(E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one

C12H10F3NO3 — CID 170561816

IUPAC(E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one
SMILESCC/C(=C\C(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-2-9(12(13,14)15)7-11(17)8-3-5-10(6-4-8)16(18)19/h3-7H,2H2,1H3/b9-7+
InChIKeyRQUIIYIOWUPXSH-VQHVLOKHSA-N
MW273.21 g/mol
LogP3.68
Rot. Bonds4

About (E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one

(E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one (PubChem CID 170561816) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is (E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one
PubChem CID170561816
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name(E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one
SMILESCC/C(=C\C(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-2-9(12(13,14)15)7-11(17)8-3-5-10(6-4-8)16(18)19/h3-7H,2H2,1H3/b9-7+
InChIKeyRQUIIYIOWUPXSH-VQHVLOKHSA-N
XLogP3.68
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 53.68
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

ethyl (E)-4-(4-nitrophenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate
CID 46894751
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
CID 11065204
1-(1,1-dibromobut-1-en-2-yl)-4-nitrobenzene
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4-nitrobenzoic acid;2,2,2-trifluoroethanol
CID 71404405
5-methyl-7-(4-nitrophenyl)-7-oxohept-5-enal
CID 71404076
ethyl (Z)-2-[methoxy(methyl)amino]-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 102256861
3-ethylpentan-3-ol;4-nitrobenzoic acid
CID 71350734
(E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one
CID 134985027
4-nitrobenzoic acid;trimethylsilane
CID 175438853
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6254493
S-(2,2,2-trifluoroethyl) 4-nitrobenzenecarbothioate
CID 167061544

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one?
The IUPAC name of (E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one (CID 170561816) is (E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one.
What is the SMILES notation for (E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one?
The canonical SMILES for (E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one is CC/C(=C\C(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of (E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one?
The InChIKey is RQUIIYIOWUPXSH-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-2-9(12(13,14)15)7-11(17)8-3-5-10(6-4-8)16(18)19/h3-7H,2H2,1H3/b9-7+.
What are the key properties of (E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one?
(E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one has a molecular weight of 273.21 g/mol, XLogP of 3.68, 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-(trifluoromethyl)pent-2-en-1-one is sourced from PubChem (CID 170561816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).