3-[2-chloro-5-(hydroxymethyl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C13H14ClF3N2O2 — CID 111336445

IUPAC3-[2-chloro-5-(hydroxymethyl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1C(Nc2cc(CO)ccc2Cl)CCN1CC(F)(F)F
InChIInChI=1S/C13H14ClF3N2O2/c14-9-2-1-8(6-20)5-11(9)18-10-3-4-19(12(10)21)7-13(15,16)17/h1-2,5,10,18,20H,3-4,6-7H2
InChIKeyBSIQJBGATCRQKU-UHFFFAOYSA-N
MW322.71 g/mol
LogP2.41
Rot. Bonds4

About 3-[2-chloro-5-(hydroxymethyl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[2-chloro-5-(hydroxymethyl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 111336445) has the molecular formula C13H14ClF3N2O2 and a molecular weight of 322.71 g/mol. Its IUPAC name is 3-[2-chloro-5-(hydroxymethyl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-chloro-5-(hydroxymethyl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID111336445
Molecular FormulaC13H14ClF3N2O2
Molecular Weight322.71 g/mol
Exact Mass322.07
IUPAC Name3-[2-chloro-5-(hydroxymethyl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1C(Nc2cc(CO)ccc2Cl)CCN1CC(F)(F)F
InChIInChI=1S/C13H14ClF3N2O2/c14-9-2-1-8(6-20)5-11(9)18-10-3-4-19(12(10)21)7-13(15,16)17/h1-2,5,10,18,20H,3-4,6-7H2
InChIKeyBSIQJBGATCRQKU-UHFFFAOYSA-N
XLogP2.41
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(hydroxymethyl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[2-chloro-5-(hydroxymethyl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 111336445) is 3-[2-chloro-5-(hydroxymethyl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[2-chloro-5-(hydroxymethyl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[2-chloro-5-(hydroxymethyl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is O=C1C(Nc2cc(CO)ccc2Cl)CCN1CC(F)(F)F.
What is the InChIKey of 3-[2-chloro-5-(hydroxymethyl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is BSIQJBGATCRQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O2/c14-9-2-1-8(6-20)5-11(9)18-10-3-4-19(12(10)21)7-13(15,16)17/h1-2,5,10,18,20H,3-4,6-7H2.
What are the key properties of 3-[2-chloro-5-(hydroxymethyl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[2-chloro-5-(hydroxymethyl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 322.71 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(hydroxymethyl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 111336445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).