(Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one

C10H6F3NO4 — CID 5347929

IUPAC(Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one
SMILESO=C(/C=C(\O)c1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C10H6F3NO4/c11-10(12,13)9(16)5-8(15)6-2-1-3-7(4-6)14(17)18/h1-5,15H/b8-5-
InChIKeyTUTHFBIQSNYVQU-YVMONPNESA-N
MW261.15 g/mol
LogP2.63
Rot. Bonds3

About (Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one

(Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one (PubChem CID 5347929) has the molecular formula C10H6F3NO4 and a molecular weight of 261.15 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one
PubChem CID5347929
Molecular FormulaC10H6F3NO4
Molecular Weight261.15 g/mol
Exact Mass261.02
IUPAC Name(Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one
SMILESO=C(/C=C(\O)c1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C10H6F3NO4/c11-10(12,13)9(16)5-8(15)6-2-1-3-7(4-6)14(17)18/h1-5,15H/b8-5-
InChIKeyTUTHFBIQSNYVQU-YVMONPNESA-N
XLogP2.63
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

1-nitro-3-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]benzene
CID 14067321
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CID 803392
benzamide;3-nitrobenzoic acid
CID 139144379
1-(3-nitrophenyl)ethenol
CID 12600881
3-nitrobenzoyl iodide
CID 87511250
1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene
CID 11788684
nitrobenzene;2,2,2-trifluoroacetic acid
CID 161110469
S-phenyl 3-nitrobenzenecarbothioate
CID 11219131
methyl 3-(3-nitrophenyl)but-2-enoate
CID 123494832
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
(Z)-4-[3-[bis[(3-nitrophenyl)methyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 57328940

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one?
The IUPAC name of (Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one (CID 5347929) is (Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one is O=C(/C=C(\O)c1cccc([N+](=O)[O-])c1)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one?
The InChIKey is TUTHFBIQSNYVQU-YVMONPNESA-N. The full InChI is InChI=1S/C10H6F3NO4/c11-10(12,13)9(16)5-8(15)6-2-1-3-7(4-6)14(17)18/h1-5,15H/b8-5-.
What are the key properties of (Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one?
(Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one has a molecular weight of 261.15 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one is sourced from PubChem (CID 5347929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).