2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine

C13H16F3NO — CID 117401448

IUPAC2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine
SMILESCOc1ccc(CC2CCCN2)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-18-12-5-4-9(7-10-3-2-6-17-10)8-11(12)13(14,15)16/h4-5,8,10,17H,2-3,6-7H2,1H3
InChIKeyDKXJHRZSFHWQEW-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.01
Rot. Bonds3

About 2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine

2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine (PubChem CID 117401448) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine
PubChem CID117401448
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine
SMILESCOc1ccc(CC2CCCN2)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-18-12-5-4-9(7-10-3-2-6-17-10)8-11(12)13(14,15)16/h4-5,8,10,17H,2-3,6-7H2,1H3
InChIKeyDKXJHRZSFHWQEW-UHFFFAOYSA-N
XLogP3.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 84806173
2-[[2,3-dimethoxy-6-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 117467262
2-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]pyrrolidine
CID 117355063
2-[[3-(fluoromethyl)-4-methoxyphenyl]methyl]piperidine
CID 117347458
2-[[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]methyl]piperidine
CID 117482277
2-[(3-chloro-4-methoxyphenyl)methyl]piperidine
CID 82084437
2-[(4-cyclopropyloxy-3-methoxyphenyl)methyl]piperidine
CID 117408287
2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperidine
CID 117435551
2-[(4-methoxy-3-phenylphenyl)methyl]piperidine
CID 117451820
2-[[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]methyl]pyrrolidine
CID 117442925
2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 62115930
2-methoxy-6-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)phenol
CID 117439926

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine?
The IUPAC name of 2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine (CID 117401448) is 2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine.
What is the SMILES notation for 2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine?
The canonical SMILES for 2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine is COc1ccc(CC2CCCN2)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine?
The InChIKey is DKXJHRZSFHWQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-18-12-5-4-9(7-10-3-2-6-17-10)8-11(12)13(14,15)16/h4-5,8,10,17H,2-3,6-7H2,1H3.
What are the key properties of 2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine?
2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine has a molecular weight of 259.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 117401448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).