2-[3-(furan-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]benzotriazole

C18H12F3N3O2 — CID 168526986

IUPAC2-[3-(furan-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]benzotriazole
SMILESFC(F)(F)COc1cc(-c2ccco2)cc(-n2nc3ccccc3n2)c1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)11-26-14-9-12(17-6-3-7-25-17)8-13(10-14)24-22-15-4-1-2-5-16(15)23-24/h1-10H,11H2
InChIKeySHNACEIVVPNPOF-UHFFFAOYSA-N
MW359.31 g/mol
LogP4.62
Rot. Bonds4

About 2-[3-(furan-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]benzotriazole

2-[3-(furan-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]benzotriazole (PubChem CID 168526986) has the molecular formula C18H12F3N3O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 2-[3-(furan-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]benzotriazole.

Molecular Properties

Compound Name2-[3-(furan-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]benzotriazole
PubChem CID168526986
Molecular FormulaC18H12F3N3O2
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name2-[3-(furan-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]benzotriazole
SMILESFC(F)(F)COc1cc(-c2ccco2)cc(-n2nc3ccccc3n2)c1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)11-26-14-9-12(17-6-3-7-25-17)8-13(10-14)24-22-15-4-1-2-5-16(15)23-24/h1-10H,11H2
InChIKeySHNACEIVVPNPOF-UHFFFAOYSA-N
XLogP4.62
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzotriazolylmethylfuran
CID 129781672
2-(4-Fluorophenyl)-5-(furan-2-yl)-6-methylbenzotriazole
CID 168525214
2-(4-Fluorophenyl)-5-(furan-2-yl)benzotriazole
CID 168526484
5-[2-(4-Fluorophenyl)-6-methylbenzotriazol-5-yl]furan-2-carbaldehyde
CID 169332553
5-[2-(4-Fluorophenyl)benzotriazol-5-yl]furan-2-carbaldehyde
CID 169333830
5-[3-(Benzotriazol-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]furan-2-carbaldehyde
CID 169334340
5-(furan-2-yl)-2H-benzotriazole
CID 141456337
(3-Hydroxyphenyl)-(5-phenylmethoxybenzotriazol-2-yl)methanone
CID 162373892
2-[Furan-2-yl(phenyl)methyl]benzotriazole
CID 3831152
2-(Benzofuran-6-yl)-4-methyl-5-phenyl-triazole
CID 124926980
4-(Furan-2-yl)-2-methylbenzotriazole
CID 168525140
4-(furan-2-yl)-2H-benzotriazole
CID 168525301

Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]benzotriazole?
The IUPAC name of 2-[3-(furan-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]benzotriazole (CID 168526986) is 2-[3-(furan-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]benzotriazole.
What is the SMILES notation for 2-[3-(furan-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]benzotriazole?
The canonical SMILES for 2-[3-(furan-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]benzotriazole is FC(F)(F)COc1cc(-c2ccco2)cc(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[3-(furan-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]benzotriazole?
The InChIKey is SHNACEIVVPNPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2/c19-18(20,21)11-26-14-9-12(17-6-3-7-25-17)8-13(10-14)24-22-15-4-1-2-5-16(15)23-24/h1-10H,11H2.
What are the key properties of 2-[3-(furan-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]benzotriazole?
2-[3-(furan-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]benzotriazole has a molecular weight of 359.31 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-yl)-5-(2,2,2-trifluoroethoxy)phenyl]benzotriazole is sourced from PubChem (CID 168526986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).