(2R,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholin-4-ium

C13H18ClFNO+ — CID 2059242

IUPAC(2R,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholin-4-ium
SMILESC[C@@H]1C[NH+](Cc2c(F)cccc2Cl)C[C@H](C)O1
InChIInChI=1S/C13H17ClFNO/c1-9-6-16(7-10(2)17-9)8-11-12(14)4-3-5-13(11)15/h3-5,9-10H,6-8H2,1-2H3/p+1/t9-,10+
InChIKeyJNAPOEIPPBGUQB-AOOOYVTPSA-O
MW258.74 g/mol
LogP1.67
Rot. Bonds2

About (2R,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholin-4-ium

(2R,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholin-4-ium (PubChem CID 2059242) has the molecular formula C13H18ClFNO+ and a molecular weight of 258.74 g/mol. Its IUPAC name is (2R,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholin-4-ium.

Molecular Properties

Compound Name(2R,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholin-4-ium
PubChem CID2059242
Molecular FormulaC13H18ClFNO+
Molecular Weight258.74 g/mol
Exact Mass258.11
IUPAC Name(2R,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholin-4-ium
SMILESC[C@@H]1C[NH+](Cc2c(F)cccc2Cl)C[C@H](C)O1
InChIInChI=1S/C13H17ClFNO/c1-9-6-16(7-10(2)17-9)8-11-12(14)4-3-5-13(11)15/h3-5,9-10H,6-8H2,1-2H3/p+1/t9-,10+
InChIKeyJNAPOEIPPBGUQB-AOOOYVTPSA-O
XLogP1.67
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholine
CID 757782
(2S,6S)-4-[(2,4-dichlorophenyl)methyl]-2,6-dimethylmorpholin-4-ium
CID 6937797
[2-(2-chloro-6-fluorophenyl)-1-(5-methyloxolan-2-yl)ethyl]hydrazine
CID 105289102
2-[(2-chloro-6-fluorophenyl)methyl]oxirane
CID 87314733
1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 6943088
1-chloro-2-[(3-chloro-2-methylcyclopentyl)methyl]-3-fluorobenzene
CID 64907735
4-[(2-chloro-6-fluorophenyl)methoxy]-2-methyloxolane
CID 21326604
1,4-bis[(2,6-difluorophenyl)methyl]piperazine-1,4-diium
CID 6957083
N-[(2-chloro-6-fluorophenyl)methyl]-3-methylcyclopentan-1-amine
CID 115652971
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7441236
2-[(3-bromo-2-methylcyclopentyl)methyl]-1-chloro-3-fluorobenzene
CID 64909046
ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate
CID 7317075

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholin-4-ium?
The IUPAC name of (2R,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholin-4-ium (CID 2059242) is (2R,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholin-4-ium.
What is the SMILES notation for (2R,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholin-4-ium?
The canonical SMILES for (2R,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholin-4-ium is C[C@@H]1C[NH+](Cc2c(F)cccc2Cl)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholin-4-ium?
The InChIKey is JNAPOEIPPBGUQB-AOOOYVTPSA-O. The full InChI is InChI=1S/C13H17ClFNO/c1-9-6-16(7-10(2)17-9)8-11-12(14)4-3-5-13(11)15/h3-5,9-10H,6-8H2,1-2H3/p+1/t9-,10+.
What are the key properties of (2R,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholin-4-ium?
(2R,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholin-4-ium has a molecular weight of 258.74 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholin-4-ium is sourced from PubChem (CID 2059242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).