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

C20H13ClF3N3 — CID 155560423

IUPAC1-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole
SMILESFC(F)(F)c1ccc(-c2ccc(Cn3nnc4ccccc43)cc2)c(Cl)c1
InChIInChI=1S/C20H13ClF3N3/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
InChIKeyPXZGQUOGZNNREL-UHFFFAOYSA-N
MW387.79 g/mol
LogP5.82
Rot. Bonds3

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

1-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole (PubChem CID 155560423) has the molecular formula C20H13ClF3N3 and a molecular weight of 387.79 g/mol. Its IUPAC name is 1-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole.

Molecular Properties

Compound Name1-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole
PubChem CID155560423
Molecular FormulaC20H13ClF3N3
Molecular Weight387.79 g/mol
Exact Mass387.08
IUPAC Name1-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole
SMILESFC(F)(F)c1ccc(-c2ccc(Cn3nnc4ccccc43)cc2)c(Cl)c1
InChIInChI=1S/C20H13ClF3N3/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
InChIKeyPXZGQUOGZNNREL-UHFFFAOYSA-N
XLogP5.82
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.79
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-Phenylphenyl)methyl]benzotriazole
CID 7504549
1-[[4-(2,4-Dichlorophenyl)phenyl]methyl]benzotriazole
CID 155518831
1-[[4-(2-Chloro-4-fluorophenyl)phenyl]methyl]benzotriazole
CID 155523303
1-[[4-[2-Fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole
CID 155525998
1-[[4-(2,4-Difluorophenyl)phenyl]methyl]benzotriazole
CID 155549028
1-[[4-(4-Chloro-2-fluorophenyl)phenyl]methyl]benzotriazole
CID 155551721
1-(2-chlorobenzyl)-1H-benzo[d][1,2,3]triazole
CID 889397
1-[(4-Chlorophenyl)methyl]-1H-1,2,3-benzotriazole
CID 894883
1-(2,4-Dichlorobenzyl)-1H-1,2,3-benzotriazole
CID 594606
1-[1-(2,6-Dichloro-benzyl)-piperidin-4-yl]-5-fluoro-1H-benzotriazole
CID 3229039
4-(4-Chloro-phenyl)-7-trifluoromethyl-1,2-dihydro-3,9,9a-triaza-fluorene
CID 24979621
1-Benzhydrylbenzotriazole
CID 3851390

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole?
The IUPAC name of 1-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole (CID 155560423) is 1-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole.
What is the SMILES notation for 1-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole?
The canonical SMILES for 1-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole is FC(F)(F)c1ccc(-c2ccc(Cn3nnc4ccccc43)cc2)c(Cl)c1.
What is the InChIKey of 1-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole?
The InChIKey is PXZGQUOGZNNREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3/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-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole?
1-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole has a molecular weight of 387.79 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole is sourced from PubChem (CID 155560423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).