[3-oxo-3-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropyl] 2-methylprop-2-enoate

C14H12F3N3O4 — CID 139621374

IUPAC[3-oxo-3-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)On1nnc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H12F3N3O4/c1-8(2)13(22)23-6-5-12(21)24-20-11-7-9(14(15,16)17)3-4-10(11)18-19-20/h3-4,7H,1,5-6H2,2H3
InChIKeyFEYZWLIKDCFRKX-UHFFFAOYSA-N
MW343.26 g/mol
LogP1.91
Rot. Bonds5

About [3-oxo-3-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropyl] 2-methylprop-2-enoate

[3-oxo-3-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropyl] 2-methylprop-2-enoate (PubChem CID 139621374) has the molecular formula C14H12F3N3O4 and a molecular weight of 343.26 g/mol. Its IUPAC name is [3-oxo-3-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-oxo-3-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropyl] 2-methylprop-2-enoate
PubChem CID139621374
Molecular FormulaC14H12F3N3O4
Molecular Weight343.26 g/mol
Exact Mass343.08
IUPAC Name[3-oxo-3-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)On1nnc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H12F3N3O4/c1-8(2)13(22)23-6-5-12(21)24-20-11-7-9(14(15,16)17)3-4-10(11)18-19-20/h3-4,7H,1,5-6H2,2H3
InChIKeyFEYZWLIKDCFRKX-UHFFFAOYSA-N
XLogP1.91
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetamide
CID 7697159
2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetic acid
CID 45034960
3-[3-tert-butyl-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl 2-methylprop-2-enoate
CID 138600014
3-[4-hydroxy-3-[5-(trifluoromethyl)indazol-2-yl]phenyl]propyl 2-methylprop-2-enoate
CID 70031317
6-(trifluoromethyl)benzotriazol-1-amine
CID 123807461
[3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 167317201
N-[4-[6-(trifluoromethyl)benzotriazol-1-yl]phenyl]acetamide
CID 86252735
tris[4-(trifluoromethyl)phenyl]silyl 2-methylprop-2-enoate
CID 140505126
1-propyl-6-(trifluoromethyl)benzotriazole
CID 134298697
N-(4-chloro-2-methylphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetamide
CID 7697350
[2-[3,5-bis(trifluoromethyl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 88579230
2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate
CID 139707339

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-oxo-3-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropyl] 2-methylprop-2-enoate (CID 139621374) is [3-oxo-3-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-oxo-3-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-oxo-3-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)On1nnc2ccc(C(F)(F)F)cc21.
What is the InChIKey of [3-oxo-3-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropyl] 2-methylprop-2-enoate?
The InChIKey is FEYZWLIKDCFRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O4/c1-8(2)13(22)23-6-5-12(21)24-20-11-7-9(14(15,16)17)3-4-10(11)18-19-20/h3-4,7H,1,5-6H2,2H3.
What are the key properties of [3-oxo-3-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropyl] 2-methylprop-2-enoate?
[3-oxo-3-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropyl] 2-methylprop-2-enoate has a molecular weight of 343.26 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139621374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).