1-[1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-4-(difluoromethoxy)pyrrolidin-2-one

C14H15ClF3NO3 — CID 155319356

IUPAC1-[1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-4-(difluoromethoxy)pyrrolidin-2-one
SMILESCC(c1cc(F)cc(Cl)c1CO)N1CC(OC(F)F)CC1=O
InChIInChI=1S/C14H15ClF3NO3/c1-7(10-2-8(16)3-12(15)11(10)6-20)19-5-9(4-13(19)21)22-14(17)18/h2-3,7,9,14,20H,4-6H2,1H3
InChIKeyDKQHFOCBIVCJBW-UHFFFAOYSA-N
MW337.73 g/mol
LogP2.87
Rot. Bonds5

About 1-[1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-4-(difluoromethoxy)pyrrolidin-2-one

1-[1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-4-(difluoromethoxy)pyrrolidin-2-one (PubChem CID 155319356) has the molecular formula C14H15ClF3NO3 and a molecular weight of 337.73 g/mol. Its IUPAC name is 1-[1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-4-(difluoromethoxy)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-4-(difluoromethoxy)pyrrolidin-2-one
PubChem CID155319356
Molecular FormulaC14H15ClF3NO3
Molecular Weight337.73 g/mol
Exact Mass337.07
IUPAC Name1-[1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-4-(difluoromethoxy)pyrrolidin-2-one
SMILESCC(c1cc(F)cc(Cl)c1CO)N1CC(OC(F)F)CC1=O
InChIInChI=1S/C14H15ClF3NO3/c1-7(10-2-8(16)3-12(15)11(10)6-20)19-5-9(4-13(19)21)22-14(17)18/h2-3,7,9,14,20H,4-6H2,1H3
InChIKeyDKQHFOCBIVCJBW-UHFFFAOYSA-N
XLogP2.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-4-(difluoromethoxy)pyrrolidin-2-one?
The IUPAC name of 1-[1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-4-(difluoromethoxy)pyrrolidin-2-one (CID 155319356) is 1-[1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-4-(difluoromethoxy)pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-4-(difluoromethoxy)pyrrolidin-2-one?
The canonical SMILES for 1-[1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-4-(difluoromethoxy)pyrrolidin-2-one is CC(c1cc(F)cc(Cl)c1CO)N1CC(OC(F)F)CC1=O.
What is the InChIKey of 1-[1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-4-(difluoromethoxy)pyrrolidin-2-one?
The InChIKey is DKQHFOCBIVCJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO3/c1-7(10-2-8(16)3-12(15)11(10)6-20)19-5-9(4-13(19)21)22-14(17)18/h2-3,7,9,14,20H,4-6H2,1H3.
What are the key properties of 1-[1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-4-(difluoromethoxy)pyrrolidin-2-one?
1-[1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-4-(difluoromethoxy)pyrrolidin-2-one has a molecular weight of 337.73 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-4-(difluoromethoxy)pyrrolidin-2-one is sourced from PubChem (CID 155319356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).