methyl 7-chloro-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzotriazole-4-carboxylate

C17H13ClF3N3O3 — CID 170561620

IUPACmethyl 7-chloro-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1ccc(Cl)c2nnn(C(C)c3ccc(OC(F)(F)F)cc3)c12
InChIInChI=1S/C17H13ClF3N3O3/c1-9(10-3-5-11(6-4-10)27-17(19,20)21)24-15-12(16(25)26-2)7-8-13(18)14(15)22-23-24/h3-9H,1-2H3
InChIKeyHDBODVBOXNCBLE-UHFFFAOYSA-N
MW399.76 g/mol
LogP4.38
Rot. Bonds4

About methyl 7-chloro-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzotriazole-4-carboxylate

methyl 7-chloro-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzotriazole-4-carboxylate (PubChem CID 170561620) has the molecular formula C17H13ClF3N3O3 and a molecular weight of 399.76 g/mol. Its IUPAC name is methyl 7-chloro-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzotriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzotriazole-4-carboxylate
PubChem CID170561620
Molecular FormulaC17H13ClF3N3O3
Molecular Weight399.76 g/mol
Exact Mass399.06
IUPAC Namemethyl 7-chloro-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1ccc(Cl)c2nnn(C(C)c3ccc(OC(F)(F)F)cc3)c12
InChIInChI=1S/C17H13ClF3N3O3/c1-9(10-3-5-11(6-4-10)27-17(19,20)21)24-15-12(16(25)26-2)7-8-13(18)14(15)22-23-24/h3-9H,1-2H3
InChIKeyHDBODVBOXNCBLE-UHFFFAOYSA-N
XLogP4.38
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.76
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[1-(4-bromophenyl)ethyl]-4-chloroindazole-7-carboxylate
CID 153439806
[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-(trifluoromethoxy)benzoate
CID 21314242
methyl 6-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]benzotriazole-4-carboxylate
CID 170561621
1-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methylpropan-1-one
CID 146009854
[(8-chloroquinolin-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]urea
CID 177312661
methyl (2R,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 11608837
methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate
CID 18925610
methyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 171029052
methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate
CID 171593332
methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373
methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 68701714
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134619078

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzotriazole-4-carboxylate?
The IUPAC name of methyl 7-chloro-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzotriazole-4-carboxylate (CID 170561620) is methyl 7-chloro-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzotriazole-4-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzotriazole-4-carboxylate?
The canonical SMILES for methyl 7-chloro-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzotriazole-4-carboxylate is COC(=O)c1ccc(Cl)c2nnn(C(C)c3ccc(OC(F)(F)F)cc3)c12.
What is the InChIKey of methyl 7-chloro-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzotriazole-4-carboxylate?
The InChIKey is HDBODVBOXNCBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O3/c1-9(10-3-5-11(6-4-10)27-17(19,20)21)24-15-12(16(25)26-2)7-8-13(18)14(15)22-23-24/h3-9H,1-2H3.
What are the key properties of methyl 7-chloro-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzotriazole-4-carboxylate?
methyl 7-chloro-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzotriazole-4-carboxylate has a molecular weight of 399.76 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzotriazole-4-carboxylate is sourced from PubChem (CID 170561620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).