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

C18H7Cl3F7N3O2 — CID 89311065

IUPAC2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoic acid
SMILESO=C(O)c1cc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)ccc1Cl
InChIInChI=1S/C18H7Cl3F7N3O2/c19-10-2-1-7(3-9(10)15(32)33)13-6-31(30-29-13)14-11(20)4-8(5-12(14)21)16(22,17(23,24)25)18(26,27)28/h1-6H,(H,32,33)
InChIKeyHSTAFSGQRDNNBN-UHFFFAOYSA-N
MW536.62 g/mol
LogP6.88
Rot. Bonds4

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

2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoic acid (PubChem CID 89311065) has the molecular formula C18H7Cl3F7N3O2 and a molecular weight of 536.62 g/mol. Its IUPAC name is 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoic acid
PubChem CID89311065
Molecular FormulaC18H7Cl3F7N3O2
Molecular Weight536.62 g/mol
Exact Mass534.95
IUPAC Name2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoic acid
SMILESO=C(O)c1cc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)ccc1Cl
InChIInChI=1S/C18H7Cl3F7N3O2/c19-10-2-1-7(3-9(10)15(32)33)13-6-31(30-29-13)14-11(20)4-8(5-12(14)21)16(22,17(23,24)25)18(26,27)28/h1-6H,(H,32,33)
InChIKeyHSTAFSGQRDNNBN-UHFFFAOYSA-N
XLogP6.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoic acid (CID 89311065) is 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoic acid is O=C(O)c1cc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoic acid?
The InChIKey is HSTAFSGQRDNNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7Cl3F7N3O2/c19-10-2-1-7(3-9(10)15(32)33)13-6-31(30-29-13)14-11(20)4-8(5-12(14)21)16(22,17(23,24)25)18(26,27)28/h1-6H,(H,32,33).
What are the key properties of 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoic acid?
2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoic acid has a molecular weight of 536.62 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 89311065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).