ethyl (E)-3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]prop-2-enoate

C14H14F3N3O3 — CID 169261420

IUPACethyl (E)-3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OC(F)(F)F)c2c(nnn2C)c1C
InChIInChI=1S/C14H14F3N3O3/c1-4-22-11(21)6-5-9-7-10(23-14(15,16)17)13-12(8(9)2)18-19-20(13)3/h5-7H,4H2,1-3H3/b6-5+
InChIKeyRCXHWSBFQPJPDA-AATRIKPKSA-N
MW329.28 g/mol
LogP2.75
Rot. Bonds4

About ethyl (E)-3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]prop-2-enoate

ethyl (E)-3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]prop-2-enoate (PubChem CID 169261420) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is ethyl (E)-3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]prop-2-enoate
PubChem CID169261420
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Nameethyl (E)-3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OC(F)(F)F)c2c(nnn2C)c1C
InChIInChI=1S/C14H14F3N3O3/c1-4-22-11(21)6-5-9-7-10(23-14(15,16)17)13-12(8(9)2)18-19-20(13)3/h5-7H,4H2,1-3H3/b6-5+
InChIKeyRCXHWSBFQPJPDA-AATRIKPKSA-N
XLogP2.75
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]propanoic acid
CID 175951909
ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 169481008
ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 90967171
ethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate
CID 82580049
ethyl (E)-3-[4-methyl-1-(3-methylsulfonylpropyl)benzotriazol-5-yl]prop-2-enoate
CID 169261546
ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 54080322
ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate
CID 77230263
ethyl 3-(1-methyltriazol-4-yl)prop-2-enoate
CID 123774652
ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate
CID 169480433
ethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 140935291
ethyl (E)-3-(1-methyl-3-propan-2-ylpyrazol-5-yl)prop-2-enoate
CID 83764574
ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]prop-2-enoate (CID 169261420) is ethyl (E)-3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1cc(OC(F)(F)F)c2c(nnn2C)c1C.
What is the InChIKey of ethyl (E)-3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]prop-2-enoate?
The InChIKey is RCXHWSBFQPJPDA-AATRIKPKSA-N. The full InChI is InChI=1S/C14H14F3N3O3/c1-4-22-11(21)6-5-9-7-10(23-14(15,16)17)13-12(8(9)2)18-19-20(13)3/h5-7H,4H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]prop-2-enoate?
ethyl (E)-3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]prop-2-enoate has a molecular weight of 329.28 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]prop-2-enoate is sourced from PubChem (CID 169261420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).