3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one

C21H23F2NO — CID 86951491

IUPAC3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(C)cc(C2CCCN2C(=O)CCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C21H23F2NO/c1-14-10-15(2)12-17(11-14)20-4-3-9-24(20)21(25)8-6-16-5-7-18(22)19(23)13-16/h5,7,10-13,20H,3-4,6,8-9H2,1-2H3
InChIKeyQIBSWDZYJACAHX-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.88
Rot. Bonds4

About 3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one

3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 86951491) has the molecular formula C21H23F2NO and a molecular weight of 343.42 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
PubChem CID86951491
Molecular FormulaC21H23F2NO
Molecular Weight343.42 g/mol
Exact Mass343.17
IUPAC Name3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(C)cc(C2CCCN2C(=O)CCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C21H23F2NO/c1-14-10-15(2)12-17(11-14)20-4-3-9-24(20)21(25)8-6-16-5-7-18(22)19(23)13-16/h5,7,10-13,20H,3-4,6,8-9H2,1-2H3
InChIKeyQIBSWDZYJACAHX-UHFFFAOYSA-N
XLogP4.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 129428086
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 86951408
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 176931580
3-(3,4-difluorophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 55618338
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 86951335
3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43428977
3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one
CID 102737950
3-(3,4-difluorophenyl)-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]propan-1-one
CID 56800411
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 86951341
(2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116122
tert-butyl N-[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 86951366
3-(2,5-difluorophenyl)-1-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 94801020

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one (CID 86951491) is 3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one is Cc1cc(C)cc(C2CCCN2C(=O)CCc2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is QIBSWDZYJACAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO/c1-14-10-15(2)12-17(11-14)20-4-3-9-24(20)21(25)8-6-16-5-7-18(22)19(23)13-16/h5,7,10-13,20H,3-4,6,8-9H2,1-2H3.
What are the key properties of 3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one?
3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 343.42 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 86951491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).