methyl 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoate

C19H9Cl3F7N3O2 — CID 89310938

IUPACmethyl 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoate
SMILESCOC(=O)c1cc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)ccc1Cl
InChIInChI=1S/C19H9Cl3F7N3O2/c1-34-16(33)10-4-8(2-3-11(10)20)14-7-32(31-30-14)15-12(21)5-9(6-13(15)22)17(23,18(24,25)26)19(27,28)29/h2-7H,1H3
InChIKeyPPHXZIXMHUZVDD-UHFFFAOYSA-N
MW550.65 g/mol
LogP6.97
Rot. Bonds4

About methyl 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoate

methyl 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoate (PubChem CID 89310938) has the molecular formula C19H9Cl3F7N3O2 and a molecular weight of 550.65 g/mol. Its IUPAC name is methyl 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoate
PubChem CID89310938
Molecular FormulaC19H9Cl3F7N3O2
Molecular Weight550.65 g/mol
Exact Mass548.96
IUPAC Namemethyl 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoate
SMILESCOC(=O)c1cc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)ccc1Cl
InChIInChI=1S/C19H9Cl3F7N3O2/c1-34-16(33)10-4-8(2-3-11(10)20)14-7-32(31-30-14)15-12(21)5-9(6-13(15)22)17(23,18(24,25)26)19(27,28)29/h2-7H,1H3
InChIKeyPPHXZIXMHUZVDD-UHFFFAOYSA-N
XLogP6.97
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoate?
The IUPAC name of methyl 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoate (CID 89310938) is methyl 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoate is COC(=O)c1cc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoate?
The InChIKey is PPHXZIXMHUZVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl3F7N3O2/c1-34-16(33)10-4-8(2-3-11(10)20)14-7-32(31-30-14)15-12(21)5-9(6-13(15)22)17(23,18(24,25)26)19(27,28)29/h2-7H,1H3.
What are the key properties of methyl 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoate?
methyl 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoate has a molecular weight of 550.65 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoate is sourced from PubChem (CID 89310938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).