1-(cyclopropylmethyl)-5-phenylmethoxy-4-(trifluoromethyl)benzotriazole

C18H16F3N3O — CID 67606062

IUPAC1-(cyclopropylmethyl)-5-phenylmethoxy-4-(trifluoromethyl)benzotriazole
SMILESFC(F)(F)c1c(OCc2ccccc2)ccc2c1nnn2CC1CC1
InChIInChI=1S/C18H16F3N3O/c19-18(20,21)16-15(25-11-13-4-2-1-3-5-13)9-8-14-17(16)22-23-24(14)10-12-6-7-12/h1-5,8-9,12H,6-7,10-11H2
InChIKeyLLJICCHTCUBVTB-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.44
Rot. Bonds5

About 1-(cyclopropylmethyl)-5-phenylmethoxy-4-(trifluoromethyl)benzotriazole

1-(cyclopropylmethyl)-5-phenylmethoxy-4-(trifluoromethyl)benzotriazole (PubChem CID 67606062) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-5-phenylmethoxy-4-(trifluoromethyl)benzotriazole.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-5-phenylmethoxy-4-(trifluoromethyl)benzotriazole
PubChem CID67606062
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name1-(cyclopropylmethyl)-5-phenylmethoxy-4-(trifluoromethyl)benzotriazole
SMILESFC(F)(F)c1c(OCc2ccccc2)ccc2c1nnn2CC1CC1
InChIInChI=1S/C18H16F3N3O/c19-18(20,21)16-15(25-11-13-4-2-1-3-5-13)9-8-14-17(16)22-23-24(14)10-12-6-7-12/h1-5,8-9,12H,6-7,10-11H2
InChIKeyLLJICCHTCUBVTB-UHFFFAOYSA-N
XLogP4.44
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-Prop-2-enylphenoxy)ethyl]benzotriazole
CID 2986689
5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]-2H-benzotriazole
CID 11417923
1-[3-Phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzotriazole
CID 53319206
1-[3-(4-ethylphenoxy)propyl]-1H-1,2,3-benzotriazole
CID 2991798
1-[4-(2,5-dimethylphenoxy)butyl]-1H-benzotriazole
CID 6490958
1H-Benzotriazole, 1-(o-methoxybenzyl)-
CID 563127
1-[2-(2,6-dimethylphenoxy)ethyl]-1H-benzotriazole
CID 6490953
Ethyl 2-[5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate
CID 53932810
Ethyl 2-[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate
CID 54225106
1-[2-(2-Fluoro-4-phenylmethoxyphenyl)ethyl]benzotriazole
CID 58272738
1-[4-[[1-(Cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]oxymethyl]-4-methylpiperidin-1-yl]-2-hydroxyethanone
CID 67606037
4-Bromo-5-[cyclopropyl-(4-fluorophenyl)methoxy]-1-(2,2-dimethylpropyl)benzotriazole
CID 67606049

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-5-phenylmethoxy-4-(trifluoromethyl)benzotriazole?
The IUPAC name of 1-(cyclopropylmethyl)-5-phenylmethoxy-4-(trifluoromethyl)benzotriazole (CID 67606062) is 1-(cyclopropylmethyl)-5-phenylmethoxy-4-(trifluoromethyl)benzotriazole.
What is the SMILES notation for 1-(cyclopropylmethyl)-5-phenylmethoxy-4-(trifluoromethyl)benzotriazole?
The canonical SMILES for 1-(cyclopropylmethyl)-5-phenylmethoxy-4-(trifluoromethyl)benzotriazole is FC(F)(F)c1c(OCc2ccccc2)ccc2c1nnn2CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-5-phenylmethoxy-4-(trifluoromethyl)benzotriazole?
The InChIKey is LLJICCHTCUBVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c19-18(20,21)16-15(25-11-13-4-2-1-3-5-13)9-8-14-17(16)22-23-24(14)10-12-6-7-12/h1-5,8-9,12H,6-7,10-11H2.
What are the key properties of 1-(cyclopropylmethyl)-5-phenylmethoxy-4-(trifluoromethyl)benzotriazole?
1-(cyclopropylmethyl)-5-phenylmethoxy-4-(trifluoromethyl)benzotriazole has a molecular weight of 347.34 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-5-phenylmethoxy-4-(trifluoromethyl)benzotriazole is sourced from PubChem (CID 67606062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).