2-[3-(difluoromethyl)-2-methoxy-5-methylphenyl]pyrrolidine

C13H17F2NO — CID 84702557

IUPAC2-[3-(difluoromethyl)-2-methoxy-5-methylphenyl]pyrrolidine
SMILESCOc1c(C(F)F)cc(C)cc1C1CCCN1
InChIInChI=1S/C13H17F2NO/c1-8-6-9(11-4-3-5-16-11)12(17-2)10(7-8)13(14)15/h6-7,11,13,16H,3-5H2,1-2H3
InChIKeySHNJBMHEGLMSIJ-UHFFFAOYSA-N
MW241.28 g/mol
LogP3.37
Rot. Bonds3

About 2-[3-(difluoromethyl)-2-methoxy-5-methylphenyl]pyrrolidine

2-[3-(difluoromethyl)-2-methoxy-5-methylphenyl]pyrrolidine (PubChem CID 84702557) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-2-methoxy-5-methylphenyl]pyrrolidine.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-2-methoxy-5-methylphenyl]pyrrolidine
PubChem CID84702557
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name2-[3-(difluoromethyl)-2-methoxy-5-methylphenyl]pyrrolidine
SMILESCOc1c(C(F)F)cc(C)cc1C1CCCN1
InChIInChI=1S/C13H17F2NO/c1-8-6-9(11-4-3-5-16-11)12(17-2)10(7-8)13(14)15/h6-7,11,13,16H,3-5H2,1-2H3
InChIKeySHNJBMHEGLMSIJ-UHFFFAOYSA-N
XLogP3.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]piperidine
CID 117426620
(2S)-2-(3,5-difluoro-2-methoxyphenyl)pyrrolidine
CID 66518820
2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)pyrrolidine
CID 117387937
2-(2,5-dimethoxy-3-methylphenyl)pyrrolidine
CID 84686830
2-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)pyrrolidine
CID 117355654
2-(5-bromo-2-methoxy-3-methylphenyl)pyrrolidine
CID 117428409
2-(5-bromo-3,4-dimethoxy-2-methylphenyl)pyrrolidine
CID 117483291
2-(5-bromo-4-fluoro-2,3-dimethoxyphenyl)pyrrolidine
CID 117489210
2-(4-methoxy-2,3,5-trimethylphenyl)pyrrolidine
CID 82286064
2-(5-bromo-2-methoxy-3-propan-2-ylphenyl)piperidine
CID 117497494
2-(3,5-diiodo-2-methoxyphenyl)pyrrolidine
CID 165356724
2-(3,5-dibromo-2-methoxyphenyl)pyrrolidine
CID 3973161

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-2-methoxy-5-methylphenyl]pyrrolidine?
The IUPAC name of 2-[3-(difluoromethyl)-2-methoxy-5-methylphenyl]pyrrolidine (CID 84702557) is 2-[3-(difluoromethyl)-2-methoxy-5-methylphenyl]pyrrolidine.
What is the SMILES notation for 2-[3-(difluoromethyl)-2-methoxy-5-methylphenyl]pyrrolidine?
The canonical SMILES for 2-[3-(difluoromethyl)-2-methoxy-5-methylphenyl]pyrrolidine is COc1c(C(F)F)cc(C)cc1C1CCCN1.
What is the InChIKey of 2-[3-(difluoromethyl)-2-methoxy-5-methylphenyl]pyrrolidine?
The InChIKey is SHNJBMHEGLMSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-8-6-9(11-4-3-5-16-11)12(17-2)10(7-8)13(14)15/h6-7,11,13,16H,3-5H2,1-2H3.
What are the key properties of 2-[3-(difluoromethyl)-2-methoxy-5-methylphenyl]pyrrolidine?
2-[3-(difluoromethyl)-2-methoxy-5-methylphenyl]pyrrolidine has a molecular weight of 241.28 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-2-methoxy-5-methylphenyl]pyrrolidine is sourced from PubChem (CID 84702557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).