(3R,4S)-4-fluoro-3-methylpiperidin-1-ium chloride

C6H13ClFN — CID 134827939

IUPAC(3R,4S)-4-fluoro-3-methylpiperidin-1-ium chloride
SMILESC[C@@H]1C[NH2+]CC[C@@H]1F.[Cl-]
InChIInChI=1S/C6H12FN.ClH/c1-5-4-8-3-2-6(5)7;/h5-6,8H,2-4H2,1H3;1H/t5-,6+;/m1./s1
InChIKeyPIOKCSLVDACPII-IBTYICNHSA-N
MW153.63 g/mol
LogP-3.07
Rot. Bonds

About (3R,4S)-4-fluoro-3-methylpiperidin-1-ium chloride

(3R,4S)-4-fluoro-3-methylpiperidin-1-ium chloride (PubChem CID 134827939) has the molecular formula C6H13ClFN and a molecular weight of 153.63 g/mol. Its IUPAC name is (3R,4S)-4-fluoro-3-methylpiperidin-1-ium chloride.

Molecular Properties

Compound Name(3R,4S)-4-fluoro-3-methylpiperidin-1-ium chloride
PubChem CID134827939
Molecular FormulaC6H13ClFN
Molecular Weight153.63 g/mol
Exact Mass153.07
IUPAC Name(3R,4S)-4-fluoro-3-methylpiperidin-1-ium chloride
SMILESC[C@@H]1C[NH2+]CC[C@@H]1F.[Cl-]
InChIInChI=1S/C6H12FN.ClH/c1-5-4-8-3-2-6(5)7;/h5-6,8H,2-4H2,1H3;1H/t5-,6+;/m1./s1
InChIKeyPIOKCSLVDACPII-IBTYICNHSA-N
XLogP-3.07
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.63
LogP ≤ 5-3.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

ethane;3-fluoro-4-methylpiperidin-1-ium;propane
CID 178006059
(1S)-1-fluoro-2-methylcyclobutane
CID 149484221
(3R)-3-fluoropiperidin-1-ium
CID 7158199
1,5-difluoro-2-methylcycloheptane
CID 138653554
pyrrolidin-1-ium-3-ylazanium dichloride
CID 71832143
(3S)-3-methylpiperidin-1-ium
CID 6994394
trans-(3S,4S)-1,3-difluoro-2,4-dimethylcyclohexane
CID 134441969
N-methoxy-N,3-dimethylpiperidin-1-ium-4-carboxamide
CID 165024286
(3R)-N,N-dimethylpyrrolidin-1-ium-3-amine
CID 28742930
cis-(1S,2R)-1-fluoro-2,3-dimethylcyclopentane
CID 126671051
1,2-dimethylcyclohexane;methane;molecular iodine
CID 159309824
1,2-difluoro-4,5-dimethylcycloheptane
CID 143035426

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-fluoro-3-methylpiperidin-1-ium chloride?
The IUPAC name of (3R,4S)-4-fluoro-3-methylpiperidin-1-ium chloride (CID 134827939) is (3R,4S)-4-fluoro-3-methylpiperidin-1-ium chloride.
What is the SMILES notation for (3R,4S)-4-fluoro-3-methylpiperidin-1-ium chloride?
The canonical SMILES for (3R,4S)-4-fluoro-3-methylpiperidin-1-ium chloride is C[C@@H]1C[NH2+]CC[C@@H]1F.[Cl-].
What is the InChIKey of (3R,4S)-4-fluoro-3-methylpiperidin-1-ium chloride?
The InChIKey is PIOKCSLVDACPII-IBTYICNHSA-N. The full InChI is InChI=1S/C6H12FN.ClH/c1-5-4-8-3-2-6(5)7;/h5-6,8H,2-4H2,1H3;1H/t5-,6+;/m1./s1.
What are the key properties of (3R,4S)-4-fluoro-3-methylpiperidin-1-ium chloride?
(3R,4S)-4-fluoro-3-methylpiperidin-1-ium chloride has a molecular weight of 153.63 g/mol, XLogP of -3.07, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-fluoro-3-methylpiperidin-1-ium chloride is sourced from PubChem (CID 134827939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).