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

C17H13F6N3O — CID 122574401

IUPAC6-[2-fluoro-6-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine
SMILESCn1nc(N)c2ccc(-c3c(F)cccc3OCC(F)(F)C(F)(F)F)cc21
InChIInChI=1S/C17H13F6N3O/c1-26-12-7-9(5-6-10(12)15(24)25-26)14-11(18)3-2-4-13(14)27-8-16(19,20)17(21,22)23/h2-7H,8H2,1H3,(H2,24,25)
InChIKeyCBKOHSJBPDGLBC-UHFFFAOYSA-N
MW389.30 g/mol
LogP4.54
Rot. Bonds4

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

6-[2-fluoro-6-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine (PubChem CID 122574401) has the molecular formula C17H13F6N3O and a molecular weight of 389.30 g/mol. Its IUPAC name is 6-[2-fluoro-6-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine.

Molecular Properties

Compound Name6-[2-fluoro-6-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine
PubChem CID122574401
Molecular FormulaC17H13F6N3O
Molecular Weight389.30 g/mol
Exact Mass389.10
IUPAC Name6-[2-fluoro-6-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine
SMILESCn1nc(N)c2ccc(-c3c(F)cccc3OCC(F)(F)C(F)(F)F)cc21
InChIInChI=1S/C17H13F6N3O/c1-26-12-7-9(5-6-10(12)15(24)25-26)14-11(18)3-2-4-13(14)27-8-16(19,20)17(21,22)23/h2-7H,8H2,1H3,(H2,24,25)
InChIKeyCBKOHSJBPDGLBC-UHFFFAOYSA-N
XLogP4.54
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-difluorophenyl)-N'-(4-methoxy-1-methyl-1H-indazol-3-yl)urea
CID 2811425
4-methoxy-1-methyl-N-(2-methyl-2-phenylpropyl)indazol-3-amine
CID 16050947
US10173985, Example 12
CID 122574347
US10173985, Example 8
CID 122574394
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
4-(4-Methoxy-phenyl)-7-trifluoromethyl-1,2-dihydro-3,9,9a-triaza-fluorene
CID 24982167
1-Isopropyl-4-methoxy-n-(2-methyl-2-phenylpropyl)-1h-indazol-3-amine
CID 16050949

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-6-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine?
The IUPAC name of 6-[2-fluoro-6-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine (CID 122574401) is 6-[2-fluoro-6-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine.
What is the SMILES notation for 6-[2-fluoro-6-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine?
The canonical SMILES for 6-[2-fluoro-6-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine is Cn1nc(N)c2ccc(-c3c(F)cccc3OCC(F)(F)C(F)(F)F)cc21.
What is the InChIKey of 6-[2-fluoro-6-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine?
The InChIKey is CBKOHSJBPDGLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N3O/c1-26-12-7-9(5-6-10(12)15(24)25-26)14-11(18)3-2-4-13(14)27-8-16(19,20)17(21,22)23/h2-7H,8H2,1H3,(H2,24,25).
What are the key properties of 6-[2-fluoro-6-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine?
6-[2-fluoro-6-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine has a molecular weight of 389.30 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-6-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-methylindazol-3-amine is sourced from PubChem (CID 122574401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).