1-[2-fluoro-6-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]phenyl]ethanone

C17H24FNO2 — CID 66892309

IUPAC1-[2-fluoro-6-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]phenyl]ethanone
SMILESCC(=O)c1c(F)cccc1O[C@@H](CC(C)C)[C@H]1CCNC1
InChIInChI=1S/C17H24FNO2/c1-11(2)9-16(13-7-8-19-10-13)21-15-6-4-5-14(18)17(15)12(3)20/h4-6,11,13,16,19H,7-10H2,1-3H3/t13-,16-/m0/s1
InChIKeyTZJSNCCTGDRIRT-BBRMVZONSA-N
MW293.38 g/mol
LogP3.43
Rot. Bonds6

About 1-[2-fluoro-6-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]phenyl]ethanone

1-[2-fluoro-6-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]phenyl]ethanone (PubChem CID 66892309) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is 1-[2-fluoro-6-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-6-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]phenyl]ethanone
PubChem CID66892309
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Name1-[2-fluoro-6-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]phenyl]ethanone
SMILESCC(=O)c1c(F)cccc1O[C@@H](CC(C)C)[C@H]1CCNC1
InChIInChI=1S/C17H24FNO2/c1-11(2)9-16(13-7-8-19-10-13)21-15-6-4-5-14(18)17(15)12(3)20/h4-6,11,13,16,19H,7-10H2,1-3H3/t13-,16-/m0/s1
InChIKeyTZJSNCCTGDRIRT-BBRMVZONSA-N
XLogP3.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66892688
3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine
CID 77163909
3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine
CID 66871319
(3S)-3-[(1S)-1-(3-chloro-2,6-difluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66848802
(3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66892178
(3R)-3-[(1S)-1-(3,5-dichlorophenoxy)-3-methylbutyl]pyrrolidine
CID 66892236
(3S)-3-[(1S)-1-(2-ethyl-4-fluorophenoxy)propyl]pyrrolidine
CID 66848796
3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine
CID 66848829
(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine
CID 66891122
[2-(1-pyrrolidin-3-ylpropoxy)phenyl]methanol
CID 22276061
(3S)-3-(1-naphthalen-1-yloxypropyl)pyrrolidine
CID 66892345
N-cyclopropyl-6-methyl-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridin-2-amine
CID 59536622

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]phenyl]ethanone?
The IUPAC name of 1-[2-fluoro-6-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]phenyl]ethanone (CID 66892309) is 1-[2-fluoro-6-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-fluoro-6-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-fluoro-6-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]phenyl]ethanone is CC(=O)c1c(F)cccc1O[C@@H](CC(C)C)[C@H]1CCNC1.
What is the InChIKey of 1-[2-fluoro-6-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]phenyl]ethanone?
The InChIKey is TZJSNCCTGDRIRT-BBRMVZONSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-11(2)9-16(13-7-8-19-10-13)21-15-6-4-5-14(18)17(15)12(3)20/h4-6,11,13,16,19H,7-10H2,1-3H3/t13-,16-/m0/s1.
What are the key properties of 1-[2-fluoro-6-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]phenyl]ethanone?
1-[2-fluoro-6-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]phenyl]ethanone has a molecular weight of 293.38 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]phenyl]ethanone is sourced from PubChem (CID 66892309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).