4-(3-chloro-2-methoxyphenyl)-1,1,1-trifluoro-2-(1H-indazol-5-yliminomethyl)hexan-2-ol

C21H21ClF3N3O2 — CID 66969369

IUPAC4-(3-chloro-2-methoxyphenyl)-1,1,1-trifluoro-2-(1H-indazol-5-yliminomethyl)hexan-2-ol
SMILESCCC(CC(O)(/C=N/c1ccc2[nH]ncc2c1)C(F)(F)F)c1cccc(Cl)c1OC
InChIInChI=1S/C21H21ClF3N3O2/c1-3-13(16-5-4-6-17(22)19(16)30-2)10-20(29,21(23,24)25)12-26-15-7-8-18-14(9-15)11-27-28-18/h4-9,11-13,29H,3,10H2,1-2H3,(H,27,28)/b26-12+
InChIKeyUEXJYIKIALKXED-RPPGKUMJSA-N
MW439.87 g/mol
LogP5.80
Rot. Bonds7

About 4-(3-chloro-2-methoxyphenyl)-1,1,1-trifluoro-2-(1H-indazol-5-yliminomethyl)hexan-2-ol

4-(3-chloro-2-methoxyphenyl)-1,1,1-trifluoro-2-(1H-indazol-5-yliminomethyl)hexan-2-ol (PubChem CID 66969369) has the molecular formula C21H21ClF3N3O2 and a molecular weight of 439.87 g/mol. Its IUPAC name is 4-(3-chloro-2-methoxyphenyl)-1,1,1-trifluoro-2-(1H-indazol-5-yliminomethyl)hexan-2-ol.

Molecular Properties

Compound Name4-(3-chloro-2-methoxyphenyl)-1,1,1-trifluoro-2-(1H-indazol-5-yliminomethyl)hexan-2-ol
PubChem CID66969369
Molecular FormulaC21H21ClF3N3O2
Molecular Weight439.87 g/mol
Exact Mass439.13
IUPAC Name4-(3-chloro-2-methoxyphenyl)-1,1,1-trifluoro-2-(1H-indazol-5-yliminomethyl)hexan-2-ol
SMILESCCC(CC(O)(/C=N/c1ccc2[nH]ncc2c1)C(F)(F)F)c1cccc(Cl)c1OC
InChIInChI=1S/C21H21ClF3N3O2/c1-3-13(16-5-4-6-17(22)19(16)30-2)10-20(29,21(23,24)25)12-26-15-7-8-18-14(9-15)11-27-28-18/h4-9,11-13,29H,3,10H2,1-2H3,(H,27,28)/b26-12+
InChIKeyUEXJYIKIALKXED-RPPGKUMJSA-N
XLogP5.80
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.87
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methoxyphenyl)-1,1,1-trifluoro-2-(1H-indazol-5-yliminomethyl)hexan-2-ol?
The IUPAC name of 4-(3-chloro-2-methoxyphenyl)-1,1,1-trifluoro-2-(1H-indazol-5-yliminomethyl)hexan-2-ol (CID 66969369) is 4-(3-chloro-2-methoxyphenyl)-1,1,1-trifluoro-2-(1H-indazol-5-yliminomethyl)hexan-2-ol.
What is the SMILES notation for 4-(3-chloro-2-methoxyphenyl)-1,1,1-trifluoro-2-(1H-indazol-5-yliminomethyl)hexan-2-ol?
The canonical SMILES for 4-(3-chloro-2-methoxyphenyl)-1,1,1-trifluoro-2-(1H-indazol-5-yliminomethyl)hexan-2-ol is CCC(CC(O)(/C=N/c1ccc2[nH]ncc2c1)C(F)(F)F)c1cccc(Cl)c1OC.
What is the InChIKey of 4-(3-chloro-2-methoxyphenyl)-1,1,1-trifluoro-2-(1H-indazol-5-yliminomethyl)hexan-2-ol?
The InChIKey is UEXJYIKIALKXED-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H21ClF3N3O2/c1-3-13(16-5-4-6-17(22)19(16)30-2)10-20(29,21(23,24)25)12-26-15-7-8-18-14(9-15)11-27-28-18/h4-9,11-13,29H,3,10H2,1-2H3,(H,27,28)/b26-12+.
What are the key properties of 4-(3-chloro-2-methoxyphenyl)-1,1,1-trifluoro-2-(1H-indazol-5-yliminomethyl)hexan-2-ol?
4-(3-chloro-2-methoxyphenyl)-1,1,1-trifluoro-2-(1H-indazol-5-yliminomethyl)hexan-2-ol has a molecular weight of 439.87 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methoxyphenyl)-1,1,1-trifluoro-2-(1H-indazol-5-yliminomethyl)hexan-2-ol is sourced from PubChem (CID 66969369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).