(4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-one

C13H12Cl2F3NO2 — CID 163241088

IUPAC(4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-one
SMILESO=C1C[C@@H](c2c(O)ccc(Cl)c2Cl)CN1CCC(F)(F)F
InChIInChI=1S/C13H12Cl2F3NO2/c14-8-1-2-9(20)11(12(8)15)7-5-10(21)19(6-7)4-3-13(16,17)18/h1-2,7,20H,3-6H2/t7-/m1/s1
InChIKeySQZBRZJLYMYVOW-SSDOTTSWSA-N
MW342.14 g/mol
LogP3.97
Rot. Bonds3

About (4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-one

(4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-one (PubChem CID 163241088) has the molecular formula C13H12Cl2F3NO2 and a molecular weight of 342.14 g/mol. Its IUPAC name is (4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-one
PubChem CID163241088
Molecular FormulaC13H12Cl2F3NO2
Molecular Weight342.14 g/mol
Exact Mass341.02
IUPAC Name(4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-one
SMILESO=C1C[C@@H](c2c(O)ccc(Cl)c2Cl)CN1CCC(F)(F)F
InChIInChI=1S/C13H12Cl2F3NO2/c14-8-1-2-9(20)11(12(8)15)7-5-10(21)19(6-7)4-3-13(16,17)18/h1-2,7,20H,3-6H2/t7-/m1/s1
InChIKeySQZBRZJLYMYVOW-SSDOTTSWSA-N
XLogP3.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-one (CID 163241088) is (4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-one is O=C1C[C@@H](c2c(O)ccc(Cl)c2Cl)CN1CCC(F)(F)F.
What is the InChIKey of (4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-one?
The InChIKey is SQZBRZJLYMYVOW-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H12Cl2F3NO2/c14-8-1-2-9(20)11(12(8)15)7-5-10(21)19(6-7)4-3-13(16,17)18/h1-2,7,20H,3-6H2/t7-/m1/s1.
What are the key properties of (4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-one?
(4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-one has a molecular weight of 342.14 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-one is sourced from PubChem (CID 163241088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).