1-methyl-6-(4,4,4-trifluorobutoxy)indazole

C12H13F3N2O — CID 57202317

IUPAC1-methyl-6-(4,4,4-trifluorobutoxy)indazole
SMILESCn1ncc2ccc(OCCCC(F)(F)F)cc21
InChIInChI=1S/C12H13F3N2O/c1-17-11-7-10(4-3-9(11)8-16-17)18-6-2-5-12(13,14)15/h3-4,7-8H,2,5-6H2,1H3
InChIKeyZHJKGYUQLOISKR-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.29
Rot. Bonds4

About 1-methyl-6-(4,4,4-trifluorobutoxy)indazole

1-methyl-6-(4,4,4-trifluorobutoxy)indazole (PubChem CID 57202317) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 1-methyl-6-(4,4,4-trifluorobutoxy)indazole.

Molecular Properties

Compound Name1-methyl-6-(4,4,4-trifluorobutoxy)indazole
PubChem CID57202317
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name1-methyl-6-(4,4,4-trifluorobutoxy)indazole
SMILESCn1ncc2ccc(OCCCC(F)(F)F)cc21
InChIInChI=1S/C12H13F3N2O/c1-17-11-7-10(4-3-9(11)8-16-17)18-6-2-5-12(13,14)15/h3-4,7-8H,2,5-6H2,1H3
InChIKeyZHJKGYUQLOISKR-UHFFFAOYSA-N
XLogP3.29
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

AL-38022A
CID 12985378
(2e)-N-Allyl-4-((3-(4-Bromophenyl)-5-Fluoro-1-Methyl-1h-Indazol-6-Yl)Oxy)-N-Methyl-2-Buten-1-Amine
CID 445990
(S)-2-(6-methoxyindazol-1-yl)-1-methylethylamine
CID 11708275
3-[4-(4-Fluoro-phenoxy)-phenyl]-1-methyl-1H-pyrazole
CID 11242617
3,4-dihydro-2H-[1,3]oxazino[3,2-b]indazole
CID 13664293
Allyl-[6-(1,3-dimethyl-1H-indazol-6-yloxy)-hexyl]-methyl-amine
CID 44306372
1-(4-Methoxybenzyl)-3-((4-methoxybenzyl)oxy)-1H-indazole
CID 51357040
6-Methoxy-1H-indazole
CID 12639202
5-(4-Butoxy-phenyl)-1-methyl-1H-pyrazole
CID 11195591
3-Methoxy-2-propan-2-ylindazole
CID 11600822
1-[3-[4-(2-Methylpyrazol-3-yl)phenoxy]propyl]piperidine
CID 56661468
2-Butyl-3-ethoxyindazole
CID 71729143

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(4,4,4-trifluorobutoxy)indazole?
The IUPAC name of 1-methyl-6-(4,4,4-trifluorobutoxy)indazole (CID 57202317) is 1-methyl-6-(4,4,4-trifluorobutoxy)indazole.
What is the SMILES notation for 1-methyl-6-(4,4,4-trifluorobutoxy)indazole?
The canonical SMILES for 1-methyl-6-(4,4,4-trifluorobutoxy)indazole is Cn1ncc2ccc(OCCCC(F)(F)F)cc21.
What is the InChIKey of 1-methyl-6-(4,4,4-trifluorobutoxy)indazole?
The InChIKey is ZHJKGYUQLOISKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-17-11-7-10(4-3-9(11)8-16-17)18-6-2-5-12(13,14)15/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 1-methyl-6-(4,4,4-trifluorobutoxy)indazole?
1-methyl-6-(4,4,4-trifluorobutoxy)indazole has a molecular weight of 258.24 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(4,4,4-trifluorobutoxy)indazole is sourced from PubChem (CID 57202317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).