methyl 6-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]benzotriazole-4-carboxylate

C16H11ClF3N3O3 — CID 170561621

IUPACmethyl 6-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2nnn(Cc3ccc(OC(F)(F)F)cc3)c12
InChIInChI=1S/C16H11ClF3N3O3/c1-25-15(24)12-6-10(17)7-13-14(12)23(22-21-13)8-9-2-4-11(5-3-9)26-16(18,19)20/h2-7H,8H2,1H3
InChIKeyKGWRNUUSUASPQL-UHFFFAOYSA-N
MW385.73 g/mol
LogP3.82
Rot. Bonds4

About methyl 6-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]benzotriazole-4-carboxylate

methyl 6-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]benzotriazole-4-carboxylate (PubChem CID 170561621) has the molecular formula C16H11ClF3N3O3 and a molecular weight of 385.73 g/mol. Its IUPAC name is methyl 6-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]benzotriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]benzotriazole-4-carboxylate
PubChem CID170561621
Molecular FormulaC16H11ClF3N3O3
Molecular Weight385.73 g/mol
Exact Mass385.04
IUPAC Namemethyl 6-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2nnn(Cc3ccc(OC(F)(F)F)cc3)c12
InChIInChI=1S/C16H11ClF3N3O3/c1-25-15(24)12-6-10(17)7-13-14(12)23(22-21-13)8-9-2-4-11(5-3-9)26-16(18,19)20/h2-7H,8H2,1H3
InChIKeyKGWRNUUSUASPQL-UHFFFAOYSA-N
XLogP3.82
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.73
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 142731706
5-amino-1-[(4-methoxyphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 1263588
1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid
CID 155422135
3-[(4-aminophenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 89181325
5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422152
methyl 4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoate
CID 67335595
ethyl 5-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422024
methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate
CID 134645546
methyl 7-chloro-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzotriazole-4-carboxylate
CID 170561620
methyl 6-chloro-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylate
CID 171648200
5-chloro-2-hydroxy-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 18225179
methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422677

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]benzotriazole-4-carboxylate?
The IUPAC name of methyl 6-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]benzotriazole-4-carboxylate (CID 170561621) is methyl 6-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]benzotriazole-4-carboxylate.
What is the SMILES notation for methyl 6-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]benzotriazole-4-carboxylate?
The canonical SMILES for methyl 6-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]benzotriazole-4-carboxylate is COC(=O)c1cc(Cl)cc2nnn(Cc3ccc(OC(F)(F)F)cc3)c12.
What is the InChIKey of methyl 6-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]benzotriazole-4-carboxylate?
The InChIKey is KGWRNUUSUASPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O3/c1-25-15(24)12-6-10(17)7-13-14(12)23(22-21-13)8-9-2-4-11(5-3-9)26-16(18,19)20/h2-7H,8H2,1H3.
What are the key properties of methyl 6-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]benzotriazole-4-carboxylate?
methyl 6-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]benzotriazole-4-carboxylate has a molecular weight of 385.73 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]benzotriazole-4-carboxylate is sourced from PubChem (CID 170561621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).