3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one

C15H18F3NO2 — CID 116572753

IUPAC3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)C2(C(F)(F)F)CCNC2)cc1
InChIInChI=1S/C15H18F3NO2/c1-21-12-5-2-11(3-6-12)4-7-13(20)14(15(16,17)18)8-9-19-10-14/h2-3,5-6,19H,4,7-10H2,1H3
InChIKeyZCHWBGGDDGFLQV-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.74
Rot. Bonds5

About 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one

3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one (PubChem CID 116572753) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one
PubChem CID116572753
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)C2(C(F)(F)F)CCNC2)cc1
InChIInChI=1S/C15H18F3NO2/c1-21-12-5-2-11(3-6-12)4-7-13(20)14(15(16,17)18)8-9-19-10-14/h2-3,5-6,19H,4,7-10H2,1H3
InChIKeyZCHWBGGDDGFLQV-UHFFFAOYSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63708573
1-(1-methoxycycloheptyl)-3-(4-methoxyphenyl)propan-1-one
CID 116750532
(4-methoxy-2-methylphenyl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 116572885
4-(4-methoxyphenyl)-1-(1-methylcyclopropyl)butan-1-one
CID 175624842
N-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119673811
1-[3-(trifluoromethyl)pyrrolidin-3-yl]heptan-1-one
CID 116572874
1-(1-ethoxycyclopentyl)-3-(4-methoxyphenyl)propan-1-one
CID 116747836
N-(4-ethylphenyl)-N-methyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63708787
1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one
CID 135008863
3-ethyl-N-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 63140483
2-(2,4-difluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
CID 116572905
2-(2,3-dichlorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
CID 107311355

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one (CID 116572753) is 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one is COc1ccc(CCC(=O)C2(C(F)(F)F)CCNC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one?
The InChIKey is ZCHWBGGDDGFLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-21-12-5-2-11(3-6-12)4-7-13(20)14(15(16,17)18)8-9-19-10-14/h2-3,5-6,19H,4,7-10H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one?
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one has a molecular weight of 301.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one is sourced from PubChem (CID 116572753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).