2-[6-fluoro-2-methyl-3-(2H-pyrazin-1-ium-1-ylidene)inden-1-yl]ethanol

C16H16FN2O+ — CID 18397656

IUPAC2-[6-fluoro-2-methyl-3-(2H-pyrazin-1-ium-1-ylidene)inden-1-yl]ethanol
SMILESCC1=C(CCO)c2cc(F)ccc2/C1=[N+]1\C=CN=CC1
InChIInChI=1S/C16H16FN2O/c1-11-13(4-9-20)15-10-12(17)2-3-14(15)16(11)19-7-5-18-6-8-19/h2-3,5-7,10,20H,4,8-9H2,1H3/q+1/b19-16+
InChIKeyKAHFGILGQQQTBL-KNTRCKAVSA-N
MW271.31 g/mol
LogP2.35
Rot. Bonds2

About 2-[6-fluoro-2-methyl-3-(2H-pyrazin-1-ium-1-ylidene)inden-1-yl]ethanol

2-[6-fluoro-2-methyl-3-(2H-pyrazin-1-ium-1-ylidene)inden-1-yl]ethanol (PubChem CID 18397656) has the molecular formula C16H16FN2O+ and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-[6-fluoro-2-methyl-3-(2H-pyrazin-1-ium-1-ylidene)inden-1-yl]ethanol.

Molecular Properties

Compound Name2-[6-fluoro-2-methyl-3-(2H-pyrazin-1-ium-1-ylidene)inden-1-yl]ethanol
PubChem CID18397656
Molecular FormulaC16H16FN2O+
Molecular Weight271.31 g/mol
Exact Mass271.12
IUPAC Name2-[6-fluoro-2-methyl-3-(2H-pyrazin-1-ium-1-ylidene)inden-1-yl]ethanol
SMILESCC1=C(CCO)c2cc(F)ccc2/C1=[N+]1\C=CN=CC1
InChIInChI=1S/C16H16FN2O/c1-11-13(4-9-20)15-10-12(17)2-3-14(15)16(11)19-7-5-18-6-8-19/h2-3,5-7,10,20H,4,8-9H2,1H3/q+1/b19-16+
InChIKeyKAHFGILGQQQTBL-KNTRCKAVSA-N
XLogP2.35
TPSA35.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-2-methyl-3-(2H-pyrazin-1-ium-1-ylidene)inden-1-yl]ethanol?
The IUPAC name of 2-[6-fluoro-2-methyl-3-(2H-pyrazin-1-ium-1-ylidene)inden-1-yl]ethanol (CID 18397656) is 2-[6-fluoro-2-methyl-3-(2H-pyrazin-1-ium-1-ylidene)inden-1-yl]ethanol.
What is the SMILES notation for 2-[6-fluoro-2-methyl-3-(2H-pyrazin-1-ium-1-ylidene)inden-1-yl]ethanol?
The canonical SMILES for 2-[6-fluoro-2-methyl-3-(2H-pyrazin-1-ium-1-ylidene)inden-1-yl]ethanol is CC1=C(CCO)c2cc(F)ccc2/C1=[N+]1\C=CN=CC1.
What is the InChIKey of 2-[6-fluoro-2-methyl-3-(2H-pyrazin-1-ium-1-ylidene)inden-1-yl]ethanol?
The InChIKey is KAHFGILGQQQTBL-KNTRCKAVSA-N. The full InChI is InChI=1S/C16H16FN2O/c1-11-13(4-9-20)15-10-12(17)2-3-14(15)16(11)19-7-5-18-6-8-19/h2-3,5-7,10,20H,4,8-9H2,1H3/q+1/b19-16+.
What are the key properties of 2-[6-fluoro-2-methyl-3-(2H-pyrazin-1-ium-1-ylidene)inden-1-yl]ethanol?
2-[6-fluoro-2-methyl-3-(2H-pyrazin-1-ium-1-ylidene)inden-1-yl]ethanol has a molecular weight of 271.31 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-2-methyl-3-(2H-pyrazin-1-ium-1-ylidene)inden-1-yl]ethanol is sourced from PubChem (CID 18397656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).