tert-butyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate

C19H20F3N3O2 — CID 102436220

IUPACtert-butyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)CCc2c1nnn2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F3N3O2/c1-11-14(17(26)27-18(2,3)4)9-10-15-16(11)23-24-25(15)13-7-5-12(6-8-13)19(20,21)22/h5-8H,9-10H2,1-4H3
InChIKeyPJBCERXXHQATFN-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.35
Rot. Bonds2

About tert-butyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate

tert-butyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate (PubChem CID 102436220) has the molecular formula C19H20F3N3O2 and a molecular weight of 379.38 g/mol. Its IUPAC name is tert-butyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate
PubChem CID102436220
Molecular FormulaC19H20F3N3O2
Molecular Weight379.38 g/mol
Exact Mass379.15
IUPAC Nametert-butyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)CCc2c1nnn2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F3N3O2/c1-11-14(17(26)27-18(2,3)4)9-10-15-16(11)23-24-25(15)13-7-5-12(6-8-13)19(20,21)22/h5-8H,9-10H2,1-4H3
InChIKeyPJBCERXXHQATFN-UHFFFAOYSA-N
XLogP4.35
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate?
The IUPAC name of tert-butyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate (CID 102436220) is tert-butyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate is CC1=C(C(=O)OC(C)(C)C)CCc2c1nnn2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate?
The InChIKey is PJBCERXXHQATFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2/c1-11-14(17(26)27-18(2,3)4)9-10-15-16(11)23-24-25(15)13-7-5-12(6-8-13)19(20,21)22/h5-8H,9-10H2,1-4H3.
What are the key properties of tert-butyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate?
tert-butyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate has a molecular weight of 379.38 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate is sourced from PubChem (CID 102436220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).