6-[5-methoxy-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine

C18H16F5N3O2 — CID 122574413

IUPAC6-[5-methoxy-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine
SMILESCOc1ccc(OCC(F)(F)C(F)(F)F)c(-c2ccc3c(N)nn(C)c3c2)c1
InChIInChI=1S/C18H16F5N3O2/c1-26-14-7-10(3-5-12(14)16(24)25-26)13-8-11(27-2)4-6-15(13)28-9-17(19,20)18(21,22)23/h3-8H,9H2,1-2H3,(H2,24,25)
InChIKeyAUKWCRZJIAHTPH-UHFFFAOYSA-N
MW401.34 g/mol
LogP4.41
Rot. Bonds5

About 6-[5-methoxy-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine

6-[5-methoxy-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine (PubChem CID 122574413) has the molecular formula C18H16F5N3O2 and a molecular weight of 401.34 g/mol. Its IUPAC name is 6-[5-methoxy-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine.

Molecular Properties

Compound Name6-[5-methoxy-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine
PubChem CID122574413
Molecular FormulaC18H16F5N3O2
Molecular Weight401.34 g/mol
Exact Mass401.12
IUPAC Name6-[5-methoxy-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine
SMILESCOc1ccc(OCC(F)(F)C(F)(F)F)c(-c2ccc3c(N)nn(C)c3c2)c1
InChIInChI=1S/C18H16F5N3O2/c1-26-14-7-10(3-5-12(14)16(24)25-26)13-8-11(27-2)4-6-15(13)28-9-17(19,20)18(21,22)23/h3-8H,9H2,1-2H3,(H2,24,25)
InChIKeyAUKWCRZJIAHTPH-UHFFFAOYSA-N
XLogP4.41
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[5-methoxy-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine with MolForge

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Related Compounds

US10173985, Example 12
CID 122574347
US10173985, Example 8
CID 122574394
US10173985, Example 24
CID 122574401
US10173985, Example 58
CID 122574404
US10173985, Example 14
CID 122574405
US10173985, Example 40
CID 122574415
US10173985, Example 68
CID 122574423
US10173985, Example 42
CID 122574480
US10173985, Example 22
CID 122574532
US10173985, Example 57
CID 122574365
US10173985, Example 26
CID 122574379
US10173985, Example 82
CID 122574483

Frequently Asked Questions

What is the IUPAC name of 6-[5-methoxy-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine?
The IUPAC name of 6-[5-methoxy-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine (CID 122574413) is 6-[5-methoxy-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine.
What is the SMILES notation for 6-[5-methoxy-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine?
The canonical SMILES for 6-[5-methoxy-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine is COc1ccc(OCC(F)(F)C(F)(F)F)c(-c2ccc3c(N)nn(C)c3c2)c1.
What is the InChIKey of 6-[5-methoxy-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine?
The InChIKey is AUKWCRZJIAHTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5N3O2/c1-26-14-7-10(3-5-12(14)16(24)25-26)13-8-11(27-2)4-6-15(13)28-9-17(19,20)18(21,22)23/h3-8H,9H2,1-2H3,(H2,24,25).
What are the key properties of 6-[5-methoxy-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine?
6-[5-methoxy-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine has a molecular weight of 401.34 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-methoxy-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine is sourced from PubChem (CID 122574413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).