[5-fluoro-6-methyl-2-(methylamino)cyclohexa-1,3-dien-1-yl]chloranium

C8H12ClFN+ — CID 163558501

IUPAC[5-fluoro-6-methyl-2-(methylamino)cyclohexa-1,3-dien-1-yl]chloranium
SMILESCNC1=C([ClH+])C(C)C(F)C=C1
InChIInChI=1S/C8H12ClFN/c1-5-6(10)3-4-7(11-2)8(5)9/h3-6,9,11H,1-2H3/q+1
InChIKeyFPEONUHIJOPBNM-UHFFFAOYSA-N
MW176.64 g/mol
LogP1.24
Rot. Bonds1

About [5-fluoro-6-methyl-2-(methylamino)cyclohexa-1,3-dien-1-yl]chloranium

[5-fluoro-6-methyl-2-(methylamino)cyclohexa-1,3-dien-1-yl]chloranium (PubChem CID 163558501) has the molecular formula C8H12ClFN+ and a molecular weight of 176.64 g/mol. Its IUPAC name is [5-fluoro-6-methyl-2-(methylamino)cyclohexa-1,3-dien-1-yl]chloranium.

Molecular Properties

Compound Name[5-fluoro-6-methyl-2-(methylamino)cyclohexa-1,3-dien-1-yl]chloranium
PubChem CID163558501
Molecular FormulaC8H12ClFN+
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name[5-fluoro-6-methyl-2-(methylamino)cyclohexa-1,3-dien-1-yl]chloranium
SMILESCNC1=C([ClH+])C(C)C(F)C=C1
InChIInChI=1S/C8H12ClFN/c1-5-6(10)3-4-7(11-2)8(5)9/h3-6,9,11H,1-2H3/q+1
InChIKeyFPEONUHIJOPBNM-UHFFFAOYSA-N
XLogP1.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-6-methyl-2-(methylamino)cyclohexa-1,3-dien-1-yl]chloranium?
The IUPAC name of [5-fluoro-6-methyl-2-(methylamino)cyclohexa-1,3-dien-1-yl]chloranium (CID 163558501) is [5-fluoro-6-methyl-2-(methylamino)cyclohexa-1,3-dien-1-yl]chloranium.
What is the SMILES notation for [5-fluoro-6-methyl-2-(methylamino)cyclohexa-1,3-dien-1-yl]chloranium?
The canonical SMILES for [5-fluoro-6-methyl-2-(methylamino)cyclohexa-1,3-dien-1-yl]chloranium is CNC1=C([ClH+])C(C)C(F)C=C1.
What is the InChIKey of [5-fluoro-6-methyl-2-(methylamino)cyclohexa-1,3-dien-1-yl]chloranium?
The InChIKey is FPEONUHIJOPBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClFN/c1-5-6(10)3-4-7(11-2)8(5)9/h3-6,9,11H,1-2H3/q+1.
What are the key properties of [5-fluoro-6-methyl-2-(methylamino)cyclohexa-1,3-dien-1-yl]chloranium?
[5-fluoro-6-methyl-2-(methylamino)cyclohexa-1,3-dien-1-yl]chloranium has a molecular weight of 176.64 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-6-methyl-2-(methylamino)cyclohexa-1,3-dien-1-yl]chloranium is sourced from PubChem (CID 163558501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).