3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]pyrrolidine

C13H16F3NO2 — CID 117439944

IUPAC3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]pyrrolidine
SMILESCOc1cc(C2CCNC2)c(C(F)(F)F)cc1OC
InChIInChI=1S/C13H16F3NO2/c1-18-11-5-9(8-3-4-17-7-8)10(13(14,15)16)6-12(11)19-2/h5-6,8,17H,3-4,7H2,1-2H3
InChIKeyVRDPYOXEAPKIMJ-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.80
Rot. Bonds3

About 3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]pyrrolidine

3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]pyrrolidine (PubChem CID 117439944) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]pyrrolidine
PubChem CID117439944
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]pyrrolidine
SMILESCOc1cc(C2CCNC2)c(C(F)(F)F)cc1OC
InChIInChI=1S/C13H16F3NO2/c1-18-11-5-9(8-3-4-17-7-8)10(13(14,15)16)6-12(11)19-2/h5-6,8,17H,3-4,7H2,1-2H3
InChIKeyVRDPYOXEAPKIMJ-UHFFFAOYSA-N
XLogP2.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]piperidine
CID 117467271
3-[5-(2-fluoropropan-2-yl)-2,4-dimethoxyphenyl]pyrrolidine
CID 117421917
3-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine
CID 84705043
(3S)-3-[5-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride
CID 162471999
3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine
CID 84709827
3-(4-bromo-2,5-dimethoxyphenyl)pyrrolidine
CID 82134857
3-(5-tert-butyl-4-methoxy-2-methylphenyl)pyrrolidine
CID 82498615
3-(2-fluoro-5-methoxy-4-propan-2-yloxyphenyl)pyrrolidine
CID 117386417
2-methoxy-6-pyrrolidin-3-yl-3-(trifluoromethyl)phenol
CID 84710536
3-(5-fluoro-4-methoxy-2-methylphenyl)pyrrolidine
CID 84780694
3-(5-fluoro-2-methoxy-4-methylphenyl)pyrrolidine
CID 84676979
3-(4-fluoro-2,6-dimethoxyphenyl)pyrrolidine
CID 117323606

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]pyrrolidine?
The IUPAC name of 3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]pyrrolidine (CID 117439944) is 3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]pyrrolidine.
What is the SMILES notation for 3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]pyrrolidine?
The canonical SMILES for 3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]pyrrolidine is COc1cc(C2CCNC2)c(C(F)(F)F)cc1OC.
What is the InChIKey of 3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]pyrrolidine?
The InChIKey is VRDPYOXEAPKIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-18-11-5-9(8-3-4-17-7-8)10(13(14,15)16)6-12(11)19-2/h5-6,8,17H,3-4,7H2,1-2H3.
What are the key properties of 3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]pyrrolidine?
3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]pyrrolidine has a molecular weight of 275.27 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]pyrrolidine is sourced from PubChem (CID 117439944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).