(2-methoxy-3,4-dimethylphenyl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone

C15H18F3NO2 — CID 103434838

IUPAC(2-methoxy-3,4-dimethylphenyl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
SMILESCOc1c(C(=O)C2(C(F)(F)F)CCNC2)ccc(C)c1C
InChIInChI=1S/C15H18F3NO2/c1-9-4-5-11(12(21-3)10(9)2)13(20)14(15(16,17)18)6-7-19-8-14/h4-5,19H,6-8H2,1-3H3
InChIKeyJZKPUDQHNGAXKK-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.04
Rot. Bonds3

About (2-methoxy-3,4-dimethylphenyl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone

(2-methoxy-3,4-dimethylphenyl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone (PubChem CID 103434838) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is (2-methoxy-3,4-dimethylphenyl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(2-methoxy-3,4-dimethylphenyl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
PubChem CID103434838
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name(2-methoxy-3,4-dimethylphenyl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
SMILESCOc1c(C(=O)C2(C(F)(F)F)CCNC2)ccc(C)c1C
InChIInChI=1S/C15H18F3NO2/c1-9-4-5-11(12(21-3)10(9)2)13(20)14(15(16,17)18)6-7-19-8-14/h4-5,19H,6-8H2,1-3H3
InChIKeyJZKPUDQHNGAXKK-UHFFFAOYSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3,4-dimethylphenyl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
The IUPAC name of (2-methoxy-3,4-dimethylphenyl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone (CID 103434838) is (2-methoxy-3,4-dimethylphenyl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for (2-methoxy-3,4-dimethylphenyl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for (2-methoxy-3,4-dimethylphenyl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone is COc1c(C(=O)C2(C(F)(F)F)CCNC2)ccc(C)c1C.
What is the InChIKey of (2-methoxy-3,4-dimethylphenyl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
The InChIKey is JZKPUDQHNGAXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-9-4-5-11(12(21-3)10(9)2)13(20)14(15(16,17)18)6-7-19-8-14/h4-5,19H,6-8H2,1-3H3.
What are the key properties of (2-methoxy-3,4-dimethylphenyl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
(2-methoxy-3,4-dimethylphenyl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone has a molecular weight of 301.31 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-3,4-dimethylphenyl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 103434838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).