2-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpyrrolidine

C12H14ClF2NO — CID 117409093

IUPAC2-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpyrrolidine
SMILESCOc1c(C2(C)CCCN2)cc(F)c(Cl)c1F
InChIInChI=1S/C12H14ClF2NO/c1-12(4-3-5-16-12)7-6-8(14)9(13)10(15)11(7)17-2/h6,16H,3-5H2,1-2H3
InChIKeyRSBKOYPKRQEFJQ-UHFFFAOYSA-N
MW261.70 g/mol
LogP3.23
Rot. Bonds2

About 2-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpyrrolidine

2-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpyrrolidine (PubChem CID 117409093) has the molecular formula C12H14ClF2NO and a molecular weight of 261.70 g/mol. Its IUPAC name is 2-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpyrrolidine.

Molecular Properties

Compound Name2-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpyrrolidine
PubChem CID117409093
Molecular FormulaC12H14ClF2NO
Molecular Weight261.70 g/mol
Exact Mass261.07
IUPAC Name2-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpyrrolidine
SMILESCOc1c(C2(C)CCCN2)cc(F)c(Cl)c1F
InChIInChI=1S/C12H14ClF2NO/c1-12(4-3-5-16-12)7-6-8(14)9(13)10(15)11(7)17-2/h6,16H,3-5H2,1-2H3
InChIKeyRSBKOYPKRQEFJQ-UHFFFAOYSA-N
XLogP3.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.70
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoro-2,4,5-trimethoxyphenyl)-2-methylpyrrolidine
CID 117426521
2-(3,4-difluoro-2-methoxyphenyl)-2-methylpyrrolidine
CID 117326742
2-(2-chloro-3,5-difluorophenyl)-2-methylpyrrolidine
CID 117335365
2-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-2-methylpyrrolidine
CID 117386391
2-(4-chloro-3-fluoro-5-methoxyphenyl)-2-methylpyrrolidine
CID 117361396
2-(3-chloro-2-fluoro-4-methoxyphenyl)-2-methylpyrrolidine
CID 117361392
2-(3,5-difluoro-2,6-dimethoxyphenyl)-2-methylpyrrolidine
CID 117396154
2-methyl-2-(2,3,4,5-tetrafluorophenyl)pyrrolidine
CID 117116945
2-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpyrrolidine
CID 117456233
2-(3-tert-butyl-5-chloro-2-methoxyphenyl)-2-methylpyrrolidine
CID 117452830
2-(4-chloro-2,3-dimethoxyphenyl)-2-methylpyrrolidine
CID 117392452
2-(2-fluoro-5-methoxyphenyl)-2-methylpyrrolidine
CID 117298992

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpyrrolidine?
The IUPAC name of 2-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpyrrolidine (CID 117409093) is 2-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpyrrolidine.
What is the SMILES notation for 2-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpyrrolidine?
The canonical SMILES for 2-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpyrrolidine is COc1c(C2(C)CCCN2)cc(F)c(Cl)c1F.
What is the InChIKey of 2-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpyrrolidine?
The InChIKey is RSBKOYPKRQEFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO/c1-12(4-3-5-16-12)7-6-8(14)9(13)10(15)11(7)17-2/h6,16H,3-5H2,1-2H3.
What are the key properties of 2-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpyrrolidine?
2-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpyrrolidine has a molecular weight of 261.70 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpyrrolidine is sourced from PubChem (CID 117409093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).