(Z)-3-azido-4-(2,4,5-trifluorophenyl)but-3-en-2-one

C10H6F3N3O — CID 170225134

IUPAC(Z)-3-azido-4-(2,4,5-trifluorophenyl)but-3-en-2-one
SMILESCC(=O)/C(=C/c1cc(F)c(F)cc1F)N=[N+]=[N-]
InChIInChI=1S/C10H6F3N3O/c1-5(17)10(15-16-14)3-6-2-8(12)9(13)4-7(6)11/h2-4H,1H3/b10-3-
InChIKeyUPGRSMOFKSIDBO-KMKOMSMNSA-N
MW241.17 g/mol
LogP3.34
Rot. Bonds3

About (Z)-3-azido-4-(2,4,5-trifluorophenyl)but-3-en-2-one

(Z)-3-azido-4-(2,4,5-trifluorophenyl)but-3-en-2-one (PubChem CID 170225134) has the molecular formula C10H6F3N3O and a molecular weight of 241.17 g/mol. Its IUPAC name is (Z)-3-azido-4-(2,4,5-trifluorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-azido-4-(2,4,5-trifluorophenyl)but-3-en-2-one
PubChem CID170225134
Molecular FormulaC10H6F3N3O
Molecular Weight241.17 g/mol
Exact Mass241.05
IUPAC Name(Z)-3-azido-4-(2,4,5-trifluorophenyl)but-3-en-2-one
SMILESCC(=O)/C(=C/c1cc(F)c(F)cc1F)N=[N+]=[N-]
InChIInChI=1S/C10H6F3N3O/c1-5(17)10(15-16-14)3-6-2-8(12)9(13)4-7(6)11/h2-4H,1H3/b10-3-
InChIKeyUPGRSMOFKSIDBO-KMKOMSMNSA-N
XLogP3.34
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-azido-3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 162386444
(Z)-3-azido-4-(4-methylphenyl)but-3-en-2-one
CID 101033473
(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-3-en-2-one
CID 169189267
(Z)-2-azido-3-[3-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 155342670
(E)-2-azido-3-(2-bromo-4-chlorophenyl)prop-2-enoic acid
CID 135358484
ethyl (Z)-2-azido-3-(3-fluoro-4-methylphenyl)prop-2-enoate
CID 86601266
methyl (Z)-2-azido-3-(2-chlorophenyl)prop-2-enoate
CID 71567268
ethyl (Z)-3-(2-acetylphenyl)-2-azidoprop-2-enoate
CID 134868996
(Z)-2-azido-3-(5-bromo-2,3-dimethoxyphenyl)prop-2-enoic acid
CID 137376119
methyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate
CID 155259038
methyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate
CID 13399245
(Z)-2-azido-3-(2-bromophenyl)-1-phenylprop-2-en-1-one
CID 141419915

Frequently Asked Questions

What is the IUPAC name of (Z)-3-azido-4-(2,4,5-trifluorophenyl)but-3-en-2-one?
The IUPAC name of (Z)-3-azido-4-(2,4,5-trifluorophenyl)but-3-en-2-one (CID 170225134) is (Z)-3-azido-4-(2,4,5-trifluorophenyl)but-3-en-2-one.
What is the SMILES notation for (Z)-3-azido-4-(2,4,5-trifluorophenyl)but-3-en-2-one?
The canonical SMILES for (Z)-3-azido-4-(2,4,5-trifluorophenyl)but-3-en-2-one is CC(=O)/C(=C/c1cc(F)c(F)cc1F)N=[N+]=[N-].
What is the InChIKey of (Z)-3-azido-4-(2,4,5-trifluorophenyl)but-3-en-2-one?
The InChIKey is UPGRSMOFKSIDBO-KMKOMSMNSA-N. The full InChI is InChI=1S/C10H6F3N3O/c1-5(17)10(15-16-14)3-6-2-8(12)9(13)4-7(6)11/h2-4H,1H3/b10-3-.
What are the key properties of (Z)-3-azido-4-(2,4,5-trifluorophenyl)but-3-en-2-one?
(Z)-3-azido-4-(2,4,5-trifluorophenyl)but-3-en-2-one has a molecular weight of 241.17 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-azido-4-(2,4,5-trifluorophenyl)but-3-en-2-one is sourced from PubChem (CID 170225134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).