2-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]ethanol

C19H18F5N3O2 — CID 122574347

IUPAC2-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]ethanol
SMILESCn1nc(NCCO)c2ccc(-c3ccccc3OCC(F)(F)C(F)(F)F)cc21
InChIInChI=1S/C19H18F5N3O2/c1-27-15-10-12(6-7-14(15)17(26-27)25-8-9-28)13-4-2-3-5-16(13)29-11-18(20,21)19(22,23)24/h2-7,10,28H,8-9,11H2,1H3,(H,25,26)
InChIKeyJXQJGIKOENCQEQ-UHFFFAOYSA-N
MW415.36 g/mol
LogP4.22
Rot. Bonds7

About 2-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]ethanol

2-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]ethanol (PubChem CID 122574347) has the molecular formula C19H18F5N3O2 and a molecular weight of 415.36 g/mol. Its IUPAC name is 2-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]ethanol
PubChem CID122574347
Molecular FormulaC19H18F5N3O2
Molecular Weight415.36 g/mol
Exact Mass415.13
IUPAC Name2-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]ethanol
SMILESCn1nc(NCCO)c2ccc(-c3ccccc3OCC(F)(F)C(F)(F)F)cc21
InChIInChI=1S/C19H18F5N3O2/c1-27-15-10-12(6-7-14(15)17(26-27)25-8-9-28)13-4-2-3-5-16(13)29-11-18(20,21)19(22,23)24/h2-7,10,28H,8-9,11H2,1H3,(H,25,26)
InChIKeyJXQJGIKOENCQEQ-UHFFFAOYSA-N
XLogP4.22
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]ethanol?
The IUPAC name of 2-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]ethanol (CID 122574347) is 2-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]ethanol.
What is the SMILES notation for 2-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]ethanol?
The canonical SMILES for 2-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]ethanol is Cn1nc(NCCO)c2ccc(-c3ccccc3OCC(F)(F)C(F)(F)F)cc21.
What is the InChIKey of 2-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]ethanol?
The InChIKey is JXQJGIKOENCQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5N3O2/c1-27-15-10-12(6-7-14(15)17(26-27)25-8-9-28)13-4-2-3-5-16(13)29-11-18(20,21)19(22,23)24/h2-7,10,28H,8-9,11H2,1H3,(H,25,26).
What are the key properties of 2-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]ethanol?
2-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]ethanol has a molecular weight of 415.36 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-methyl-6-[2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-yl]amino]ethanol is sourced from PubChem (CID 122574347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).