(E)-3-(4-methoxyphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile

C17H11F3N4O — CID 56664993

IUPAC(E)-3-(4-methoxyphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)n2nnc3ccc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C17H11F3N4O/c1-25-14-5-2-11(3-6-14)8-13(10-21)24-16-9-12(17(18,19)20)4-7-15(16)22-23-24/h2-9H,1H3/b13-8+
InChIKeyCJHHMWGMEIIDBW-MDWZMJQESA-N
MW344.30 g/mol
LogP3.98
Rot. Bonds3

About (E)-3-(4-methoxyphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile

(E)-3-(4-methoxyphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile (PubChem CID 56664993) has the molecular formula C17H11F3N4O and a molecular weight of 344.30 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile
PubChem CID56664993
Molecular FormulaC17H11F3N4O
Molecular Weight344.30 g/mol
Exact Mass344.09
IUPAC Name(E)-3-(4-methoxyphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)n2nnc3ccc(C(F)(F)F)cc32)cc1
InChIInChI=1S/C17H11F3N4O/c1-25-14-5-2-11(3-6-14)8-13(10-21)24-16-9-12(17(18,19)20)4-7-15(16)22-23-24/h2-9H,1H3/b13-8+
InChIKeyCJHHMWGMEIIDBW-MDWZMJQESA-N
XLogP3.98
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(4-methoxyphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile (CID 56664993) is (E)-3-(4-methoxyphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile is COc1ccc(/C=C(\C#N)n2nnc3ccc(C(F)(F)F)cc32)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile?
The InChIKey is CJHHMWGMEIIDBW-MDWZMJQESA-N. The full InChI is InChI=1S/C17H11F3N4O/c1-25-14-5-2-11(3-6-14)8-13(10-21)24-16-9-12(17(18,19)20)4-7-15(16)22-23-24/h2-9H,1H3/b13-8+.
What are the key properties of (E)-3-(4-methoxyphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile?
(E)-3-(4-methoxyphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile has a molecular weight of 344.30 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]prop-2-enenitrile is sourced from PubChem (CID 56664993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).