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

C16H20F3NO3 — CID 167762493

IUPAC1-[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCC(CO)(C(F)(F)F)C2)c1
InChIInChI=1S/C16H20F3NO3/c1-23-13-4-2-3-12(9-13)5-6-14(22)20-8-7-15(10-20,11-21)16(17,18)19/h2-4,9,21H,5-8,10-11H2,1H3
InChIKeyIEPJUIMMLLTKSW-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.40
Rot. Bonds5

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

1-[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one (PubChem CID 167762493) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
PubChem CID167762493
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name1-[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCC(CO)(C(F)(F)F)C2)c1
InChIInChI=1S/C16H20F3NO3/c1-23-13-4-2-3-12(9-13)5-6-14(22)20-8-7-15(10-20,11-21)16(17,18)19/h2-4,9,21H,5-8,10-11H2,1H3
InChIKeyIEPJUIMMLLTKSW-UHFFFAOYSA-N
XLogP2.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methoxyphenyl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one
CID 112534338
(3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 97156084
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 79410444
1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 70735997
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile
CID 110711553
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 128981400
2-(2-hydroxyethyl)-9-[3-(3-methoxyphenyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72874006
1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-one
CID 112536109
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
1-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-3-(3-methoxyphenyl)propan-1-one
CID 91910519

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one (CID 167762493) is 1-[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one is COc1cccc(CCC(=O)N2CCC(CO)(C(F)(F)F)C2)c1.
What is the InChIKey of 1-[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
The InChIKey is IEPJUIMMLLTKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-23-13-4-2-3-12(9-13)5-6-14(22)20-8-7-15(10-20,11-21)16(17,18)19/h2-4,9,21H,5-8,10-11H2,1H3.
What are the key properties of 1-[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
1-[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one has a molecular weight of 331.33 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 167762493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).