2-(4-chloro-2-fluorophenoxy)-1-[(2S)-2-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one

C20H19ClF3NO2 — CID 155332826

IUPAC2-(4-chloro-2-fluorophenoxy)-1-[(2S)-2-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)(Oc1ccc(Cl)cc1F)C(=O)N1CCC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C20H19ClF3NO2/c1-20(2,27-18-6-5-13(21)10-16(18)24)19(26)25-7-3-4-17(25)12-8-14(22)11-15(23)9-12/h5-6,8-11,17H,3-4,7H2,1-2H3/t17-/m0/s1
InChIKeyASENWVICSFDQIY-KRWDZBQOSA-N
MW397.82 g/mol
LogP5.28
Rot. Bonds4

About 2-(4-chloro-2-fluorophenoxy)-1-[(2S)-2-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one

2-(4-chloro-2-fluorophenoxy)-1-[(2S)-2-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 155332826) has the molecular formula C20H19ClF3NO2 and a molecular weight of 397.82 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenoxy)-1-[(2S)-2-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenoxy)-1-[(2S)-2-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID155332826
Molecular FormulaC20H19ClF3NO2
Molecular Weight397.82 g/mol
Exact Mass397.11
IUPAC Name2-(4-chloro-2-fluorophenoxy)-1-[(2S)-2-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)(Oc1ccc(Cl)cc1F)C(=O)N1CCC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C20H19ClF3NO2/c1-20(2,27-18-6-5-13(21)10-16(18)24)19(26)25-7-3-4-17(25)12-8-14(22)11-15(23)9-12/h5-6,8-11,17H,3-4,7H2,1-2H3/t17-/m0/s1
InChIKeyASENWVICSFDQIY-KRWDZBQOSA-N
XLogP5.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.82
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 174020202
CID 174020202
1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-isocyano-2-methoxyphenoxy)-2-methylpropan-1-one
CID 164807329
2-(3-chlorophenoxy)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 126787823
2-methoxy-2-methyl-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 103029058
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CID 17376907
tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 170901888
2-(4-chlorophenoxy)-2-methyl-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 97105106
2-(4-chloro-2-fluorophenoxy)-2-methyl-N-piperidin-4-ylpropanamide
CID 142458000
2-(4-chlorophenoxy)-2-methyl-1-(2-methylpiperidin-1-yl)propan-1-one
CID 2937910
2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-methylpentan-1-one
CID 60946946
tert-butyl 2-(3-amino-5-fluorophenyl)piperidine-1-carboxylate
CID 172593674
2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone
CID 171086663

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenoxy)-1-[(2S)-2-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-(4-chloro-2-fluorophenoxy)-1-[(2S)-2-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one (CID 155332826) is 2-(4-chloro-2-fluorophenoxy)-1-[(2S)-2-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-(4-chloro-2-fluorophenoxy)-1-[(2S)-2-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-(4-chloro-2-fluorophenoxy)-1-[(2S)-2-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one is CC(C)(Oc1ccc(Cl)cc1F)C(=O)N1CCC[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of 2-(4-chloro-2-fluorophenoxy)-1-[(2S)-2-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is ASENWVICSFDQIY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19ClF3NO2/c1-20(2,27-18-6-5-13(21)10-16(18)24)19(26)25-7-3-4-17(25)12-8-14(22)11-15(23)9-12/h5-6,8-11,17H,3-4,7H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-(4-chloro-2-fluorophenoxy)-1-[(2S)-2-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
2-(4-chloro-2-fluorophenoxy)-1-[(2S)-2-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 397.82 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenoxy)-1-[(2S)-2-(3,5-difluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 155332826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).