ethane;3-fluoro-4-methylpiperidin-1-ium;propane

C11H27FN+ — CID 178006059

IUPACethane;3-fluoro-4-methylpiperidin-1-ium;propane
SMILESCC.CC1CC[NH2+]CC1F.CCC
InChIInChI=1S/C6H12FN.C3H8.C2H6/c1-5-2-3-8-4-6(5)7;1-3-2;1-2/h5-6,8H,2-4H2,1H3;3H2,1-2H3;1-2H3/p+1
InChIKeyVJMMNXHIBVXBAX-UHFFFAOYSA-O
MW192.34 g/mol
LogP2.37
Rot. Bonds

About ethane;3-fluoro-4-methylpiperidin-1-ium;propane

ethane;3-fluoro-4-methylpiperidin-1-ium;propane (PubChem CID 178006059) has the molecular formula C11H27FN+ and a molecular weight of 192.34 g/mol. Its IUPAC name is ethane;3-fluoro-4-methylpiperidin-1-ium;propane.

Molecular Properties

Compound Nameethane;3-fluoro-4-methylpiperidin-1-ium;propane
PubChem CID178006059
Molecular FormulaC11H27FN+
Molecular Weight192.34 g/mol
Exact Mass192.21
IUPAC Nameethane;3-fluoro-4-methylpiperidin-1-ium;propane
SMILESCC.CC1CC[NH2+]CC1F.CCC
InChIInChI=1S/C6H12FN.C3H8.C2H6/c1-5-2-3-8-4-6(5)7;1-3-2;1-2/h5-6,8H,2-4H2,1H3;3H2,1-2H3;1-2H3/p+1
InChIKeyVJMMNXHIBVXBAX-UHFFFAOYSA-O
XLogP2.37
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

(3R,4S)-4-fluoro-3-methylpiperidin-1-ium chloride
CID 134827939
1,2-difluorocyclopentane;propane
CID 171503216
1,2-dimethylcyclohexane;ethane;propane
CID 142115318
trans-(3S,4S)-1,3-difluoro-2,4-dimethylcyclohexane
CID 134441969
(1S)-1-fluoro-2-methylcyclobutane
CID 149484221
cis-(1S,2R)-1-fluoro-2,3-dimethylcyclopentane
CID 126671051
(3R)-3-fluoropiperidin-1-ium
CID 7158199
1,2-dimethylcyclopropane;propane
CID 143337919
1,5-difluoro-2-methylcycloheptane
CID 138653554
(3S)-3-methylpiperidin-1-ium
CID 6994394
1,4-dimethylcyclohexane;ethane;methane;propane
CID 143683179
(1R,2R,5R)-2-fluoro-5-methylcyclopentan-1-amine
CID 125452095

Frequently Asked Questions

What is the IUPAC name of ethane;3-fluoro-4-methylpiperidin-1-ium;propane?
The IUPAC name of ethane;3-fluoro-4-methylpiperidin-1-ium;propane (CID 178006059) is ethane;3-fluoro-4-methylpiperidin-1-ium;propane.
What is the SMILES notation for ethane;3-fluoro-4-methylpiperidin-1-ium;propane?
The canonical SMILES for ethane;3-fluoro-4-methylpiperidin-1-ium;propane is CC.CC1CC[NH2+]CC1F.CCC.
What is the InChIKey of ethane;3-fluoro-4-methylpiperidin-1-ium;propane?
The InChIKey is VJMMNXHIBVXBAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H12FN.C3H8.C2H6/c1-5-2-3-8-4-6(5)7;1-3-2;1-2/h5-6,8H,2-4H2,1H3;3H2,1-2H3;1-2H3/p+1.
What are the key properties of ethane;3-fluoro-4-methylpiperidin-1-ium;propane?
ethane;3-fluoro-4-methylpiperidin-1-ium;propane has a molecular weight of 192.34 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-fluoro-4-methylpiperidin-1-ium;propane is sourced from PubChem (CID 178006059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).