1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole

C20H13F4N3 — CID 155525998

IUPAC1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole
SMILESFc1cc(C(F)(F)F)ccc1-c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C20H13F4N3/c21-17-11-15(20(22,23)24)9-10-16(17)14-7-5-13(6-8-14)12-27-19-4-2-1-3-18(19)25-26-27/h1-11H,12H2
InChIKeyVNJKRWNEDAEXED-UHFFFAOYSA-N
MW371.34 g/mol
LogP5.30
Rot. Bonds3

About 1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole

1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole (PubChem CID 155525998) has the molecular formula C20H13F4N3 and a molecular weight of 371.34 g/mol. Its IUPAC name is 1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole.

Molecular Properties

Compound Name1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole
PubChem CID155525998
Molecular FormulaC20H13F4N3
Molecular Weight371.34 g/mol
Exact Mass371.10
IUPAC Name1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole
SMILESFc1cc(C(F)(F)F)ccc1-c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C20H13F4N3/c21-17-11-15(20(22,23)24)9-10-16(17)14-7-5-13(6-8-14)12-27-19-4-2-1-3-18(19)25-26-27/h1-11H,12H2
InChIKeyVNJKRWNEDAEXED-UHFFFAOYSA-N
XLogP5.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.34
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole?
The IUPAC name of 1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole (CID 155525998) is 1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole.
What is the SMILES notation for 1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole?
The canonical SMILES for 1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole is Fc1cc(C(F)(F)F)ccc1-c1ccc(Cn2nnc3ccccc32)cc1.
What is the InChIKey of 1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole?
The InChIKey is VNJKRWNEDAEXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3/c21-17-11-15(20(22,23)24)9-10-16(17)14-7-5-13(6-8-14)12-27-19-4-2-1-3-18(19)25-26-27/h1-11H,12H2.
What are the key properties of 1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole?
1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole has a molecular weight of 371.34 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole is sourced from PubChem (CID 155525998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).