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

C19H13ClFN3 — CID 155551721

IUPAC1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]benzotriazole
SMILESFc1cc(Cl)ccc1-c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C19H13ClFN3/c20-15-9-10-16(17(21)11-15)14-7-5-13(6-8-14)12-24-19-4-2-1-3-18(19)22-23-24/h1-11H,12H2
InChIKeyPKFPTJPWPAIQQY-UHFFFAOYSA-N
MW337.79 g/mol
LogP4.94
Rot. Bonds3

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

1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]benzotriazole (PubChem CID 155551721) has the molecular formula C19H13ClFN3 and a molecular weight of 337.79 g/mol. Its IUPAC name is 1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]benzotriazole.

Molecular Properties

Compound Name1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]benzotriazole
PubChem CID155551721
Molecular FormulaC19H13ClFN3
Molecular Weight337.79 g/mol
Exact Mass337.08
IUPAC Name1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]benzotriazole
SMILESFc1cc(Cl)ccc1-c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C19H13ClFN3/c20-15-9-10-16(17(21)11-15)14-7-5-13(6-8-14)12-24-19-4-2-1-3-18(19)22-23-24/h1-11H,12H2
InChIKeyPKFPTJPWPAIQQY-UHFFFAOYSA-N
XLogP4.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Phenethyl-1H-benzo[d][1,2,3]triazole
CID 733621
1-[(4-Fluorophenyl)methyl]benzotriazole
CID 733622
1-[(4-Phenylphenyl)methyl]benzotriazole
CID 7504549
1-[[4-(2,4-Dichlorophenyl)phenyl]methyl]benzotriazole
CID 155518831
1-[[5-(4-Chloro-2-fluorophenyl)-2-pyridinyl]methyl]benzotriazole
CID 155519836
4-Bromo-1-[(4-chloro-3-fluorophenyl)methyl]benzotriazole
CID 155519900
1-[[4-(2-Chloro-4-fluorophenyl)phenyl]methyl]benzotriazole
CID 155523303
1-[[4-[2-Fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole
CID 155525998
1-[[6-(4-Chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole
CID 155540333
1-[[6-(4-Chlorophenyl)-3-pyridinyl]methyl]benzotriazole
CID 155546950
1-[[4-(2,4-Difluorophenyl)phenyl]methyl]benzotriazole
CID 155549028
1-[[4-[2-Chloro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole
CID 155560423

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]benzotriazole?
The IUPAC name of 1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]benzotriazole (CID 155551721) is 1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]benzotriazole.
What is the SMILES notation for 1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]benzotriazole?
The canonical SMILES for 1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]benzotriazole is Fc1cc(Cl)ccc1-c1ccc(Cn2nnc3ccccc32)cc1.
What is the InChIKey of 1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]benzotriazole?
The InChIKey is PKFPTJPWPAIQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3/c20-15-9-10-16(17(21)11-15)14-7-5-13(6-8-14)12-24-19-4-2-1-3-18(19)22-23-24/h1-11H,12H2.
What are the key properties of 1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]benzotriazole?
1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]benzotriazole has a molecular weight of 337.79 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]benzotriazole is sourced from PubChem (CID 155551721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).