1-[3-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexyl]pyrrolidin-2-one

C18H23ClFNO2 — CID 69464712

IUPAC1-[3-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexyl]pyrrolidin-2-one
SMILESO=C1CCCN1C1CCC(CO)C(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C18H23ClFNO2/c19-16-3-1-4-17(20)15(16)10-13-9-14(7-6-12(13)11-22)21-8-2-5-18(21)23/h1,3-4,12-14,22H,2,5-11H2
InChIKeyDPRYVTGXPGMEFT-UHFFFAOYSA-N
MW339.84 g/mol
LogP3.42
Rot. Bonds4

About 1-[3-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexyl]pyrrolidin-2-one

1-[3-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexyl]pyrrolidin-2-one (PubChem CID 69464712) has the molecular formula C18H23ClFNO2 and a molecular weight of 339.84 g/mol. Its IUPAC name is 1-[3-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexyl]pyrrolidin-2-one
PubChem CID69464712
Molecular FormulaC18H23ClFNO2
Molecular Weight339.84 g/mol
Exact Mass339.14
IUPAC Name1-[3-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexyl]pyrrolidin-2-one
SMILESO=C1CCCN1C1CCC(CO)C(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C18H23ClFNO2/c19-16-3-1-4-17(20)15(16)10-13-9-14(7-6-12(13)11-22)21-8-2-5-18(21)23/h1,3-4,12-14,22H,2,5-11H2
InChIKeyDPRYVTGXPGMEFT-UHFFFAOYSA-N
XLogP3.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[3-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexyl]pyrrolidin-2-one (CID 69464712) is 1-[3-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexyl]pyrrolidin-2-one is O=C1CCCN1C1CCC(CO)C(Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 1-[3-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexyl]pyrrolidin-2-one?
The InChIKey is DPRYVTGXPGMEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFNO2/c19-16-3-1-4-17(20)15(16)10-13-9-14(7-6-12(13)11-22)21-8-2-5-18(21)23/h1,3-4,12-14,22H,2,5-11H2.
What are the key properties of 1-[3-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexyl]pyrrolidin-2-one?
1-[3-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexyl]pyrrolidin-2-one has a molecular weight of 339.84 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 69464712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).