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

C16H14F3N3O2 — CID 102436225

IUPACmethyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate
SMILESCOC(=O)C1=C(C)c2nnn(-c3ccc(C(F)(F)F)cc3)c2CC1
InChIInChI=1S/C16H14F3N3O2/c1-9-12(15(23)24-2)7-8-13-14(9)20-21-22(13)11-5-3-10(4-6-11)16(17,18)19/h3-6H,7-8H2,1-2H3
InChIKeyBRNXUNMTEFWCJC-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.18
Rot. Bonds2

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

methyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate (PubChem CID 102436225) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is methyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate
PubChem CID102436225
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Namemethyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate
SMILESCOC(=O)C1=C(C)c2nnn(-c3ccc(C(F)(F)F)cc3)c2CC1
InChIInChI=1S/C16H14F3N3O2/c1-9-12(15(23)24-2)7-8-13-14(9)20-21-22(13)11-5-3-10(4-6-11)16(17,18)19/h3-6H,7-8H2,1-2H3
InChIKeyBRNXUNMTEFWCJC-UHFFFAOYSA-N
XLogP3.18
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate
CID 102436220
ethyl 1-(4-cyanophenyl)-4-methyl-6,7-dihydrobenzotriazole-5-carboxylate
CID 72701761
methyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 56661570
ethyl 4-methyl-6-(4-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate
CID 102436223
dimethyl 3-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631943
methyl 5,8-dimethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]quinoline-3-carboxylate
CID 177224137
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
methyl 4-amino-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 107346344
methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate
CID 13135877
[5-tert-butyl-1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 56769261
methyl 2-methyl-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 157156360
methyl N-[2-chloro-4-(trifluoromethyl)phenyl]-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]carbamate
CID 19609788

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate (CID 102436225) is methyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate is COC(=O)C1=C(C)c2nnn(-c3ccc(C(F)(F)F)cc3)c2CC1.
What is the InChIKey of methyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate?
The InChIKey is BRNXUNMTEFWCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2/c1-9-12(15(23)24-2)7-8-13-14(9)20-21-22(13)11-5-3-10(4-6-11)16(17,18)19/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate?
methyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate has a molecular weight of 337.30 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate is sourced from PubChem (CID 102436225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).