ethane;5-fluoro-1-methyl-3,6-di(propan-2-yl)indazole

C18H31FN2 — CID 170569644

IUPACethane;5-fluoro-1-methyl-3,6-di(propan-2-yl)indazole
SMILESCC.CC.CC(C)c1cc2c(cc1F)c(C(C)C)nn2C
InChIInChI=1S/C14H19FN2.2C2H6/c1-8(2)10-7-13-11(6-12(10)15)14(9(3)4)16-17(13)5;2*1-2/h6-9H,1-5H3;2*1-2H3
InChIKeyBJTKQNLHETXSFF-UHFFFAOYSA-N
MW294.46 g/mol
LogP6.01
Rot. Bonds2

About ethane;5-fluoro-1-methyl-3,6-di(propan-2-yl)indazole

ethane;5-fluoro-1-methyl-3,6-di(propan-2-yl)indazole (PubChem CID 170569644) has the molecular formula C18H31FN2 and a molecular weight of 294.46 g/mol. Its IUPAC name is ethane;5-fluoro-1-methyl-3,6-di(propan-2-yl)indazole.

Molecular Properties

Compound Nameethane;5-fluoro-1-methyl-3,6-di(propan-2-yl)indazole
PubChem CID170569644
Molecular FormulaC18H31FN2
Molecular Weight294.46 g/mol
Exact Mass294.25
IUPAC Nameethane;5-fluoro-1-methyl-3,6-di(propan-2-yl)indazole
SMILESCC.CC.CC(C)c1cc2c(cc1F)c(C(C)C)nn2C
InChIInChI=1S/C14H19FN2.2C2H6/c1-8(2)10-7-13-11(6-12(10)15)14(9(3)4)16-17(13)5;2*1-2/h6-9H,1-5H3;2*1-2H3
InChIKeyBJTKQNLHETXSFF-UHFFFAOYSA-N
XLogP6.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-1-methyl-3-propan-2-ylindazole
CID 118489326
5-fluoro-1-methyl-3,6-di(propan-2-yl)pyrazolo[3,4-b]pyridine
CID 162725875
5,6-dimethoxy-1-methyl-3-propan-2-ylindazole
CID 164758234
6-butan-2-yl-1-methyl-3-propan-2-ylindazole
CID 174350260
6-bromo-3-(1-fluoroethyl)-1-methylindazole
CID 84708995
ethane;1-methyl-3-propan-2-ylpyrazolo[5,4-b]pyridine
CID 171544275
1-(bromomethyl)-2,4-difluoro-5-propan-2-ylbenzene
CID 152963520
3-(1-fluoroethyl)-1-methylindazole-6-carboxylic acid
CID 84687432
ethane;4-fluoro-2-methyl-5-propan-2-ylphenol
CID 145193990
1-bromo-2,5-difluoro-4-propan-2-ylbenzene
CID 58333577
1-(2,4-difluoro-5-propan-2-ylphenyl)ethanamine
CID 117288733
1-(1-methyl-3-propan-2-ylindazol-4-yl)ethanamine
CID 105471767

Frequently Asked Questions

What is the IUPAC name of ethane;5-fluoro-1-methyl-3,6-di(propan-2-yl)indazole?
The IUPAC name of ethane;5-fluoro-1-methyl-3,6-di(propan-2-yl)indazole (CID 170569644) is ethane;5-fluoro-1-methyl-3,6-di(propan-2-yl)indazole.
What is the SMILES notation for ethane;5-fluoro-1-methyl-3,6-di(propan-2-yl)indazole?
The canonical SMILES for ethane;5-fluoro-1-methyl-3,6-di(propan-2-yl)indazole is CC.CC.CC(C)c1cc2c(cc1F)c(C(C)C)nn2C.
What is the InChIKey of ethane;5-fluoro-1-methyl-3,6-di(propan-2-yl)indazole?
The InChIKey is BJTKQNLHETXSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2.2C2H6/c1-8(2)10-7-13-11(6-12(10)15)14(9(3)4)16-17(13)5;2*1-2/h6-9H,1-5H3;2*1-2H3.
What are the key properties of ethane;5-fluoro-1-methyl-3,6-di(propan-2-yl)indazole?
ethane;5-fluoro-1-methyl-3,6-di(propan-2-yl)indazole has a molecular weight of 294.46 g/mol, XLogP of 6.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-fluoro-1-methyl-3,6-di(propan-2-yl)indazole is sourced from PubChem (CID 170569644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).