2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine

C13H15ClF3NO — CID 117473857

IUPAC2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine
SMILESCOc1c(Cl)cc(C2(C)CCCN2)cc1C(F)(F)F
InChIInChI=1S/C13H15ClF3NO/c1-12(4-3-5-18-12)8-6-9(13(15,16)17)11(19-2)10(14)7-8/h6-7,18H,3-5H2,1-2H3
InChIKeyYVXIYZCZPHNBDC-UHFFFAOYSA-N
MW293.72 g/mol
LogP3.97
Rot. Bonds2

About 2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine

2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine (PubChem CID 117473857) has the molecular formula C13H15ClF3NO and a molecular weight of 293.72 g/mol. Its IUPAC name is 2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine.

Molecular Properties

Compound Name2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine
PubChem CID117473857
Molecular FormulaC13H15ClF3NO
Molecular Weight293.72 g/mol
Exact Mass293.08
IUPAC Name2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine
SMILESCOc1c(Cl)cc(C2(C)CCCN2)cc1C(F)(F)F
InChIInChI=1S/C13H15ClF3NO/c1-12(4-3-5-18-12)8-6-9(13(15,16)17)11(19-2)10(14)7-8/h6-7,18H,3-5H2,1-2H3
InChIKeyYVXIYZCZPHNBDC-UHFFFAOYSA-N
XLogP3.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine?
The IUPAC name of 2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine (CID 117473857) is 2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine.
What is the SMILES notation for 2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine?
The canonical SMILES for 2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine is COc1c(Cl)cc(C2(C)CCCN2)cc1C(F)(F)F.
What is the InChIKey of 2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine?
The InChIKey is YVXIYZCZPHNBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO/c1-12(4-3-5-18-12)8-6-9(13(15,16)17)11(19-2)10(14)7-8/h6-7,18H,3-5H2,1-2H3.
What are the key properties of 2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine?
2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine has a molecular weight of 293.72 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine is sourced from PubChem (CID 117473857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).