(2-chloro-6-fluoro-3-methylphenyl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone

C15H19ClFNO2 — CID 72862624

IUPAC(2-chloro-6-fluoro-3-methylphenyl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone
SMILESCc1ccc(F)c(C(=O)N2CC(C)(C)C(C)(O)C2)c1Cl
InChIInChI=1S/C15H19ClFNO2/c1-9-5-6-10(17)11(12(9)16)13(19)18-7-14(2,3)15(4,20)8-18/h5-6,20H,7-8H2,1-4H3
InChIKeyXANMRJXFMGNOII-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.02
Rot. Bonds1

About (2-chloro-6-fluoro-3-methylphenyl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone

(2-chloro-6-fluoro-3-methylphenyl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone (PubChem CID 72862624) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is (2-chloro-6-fluoro-3-methylphenyl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-6-fluoro-3-methylphenyl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone
PubChem CID72862624
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Name(2-chloro-6-fluoro-3-methylphenyl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone
SMILESCc1ccc(F)c(C(=O)N2CC(C)(C)C(C)(O)C2)c1Cl
InChIInChI=1S/C15H19ClFNO2/c1-9-5-6-10(17)11(12(9)16)13(19)18-7-14(2,3)15(4,20)8-18/h5-6,20H,7-8H2,1-4H3
InChIKeyXANMRJXFMGNOII-UHFFFAOYSA-N
XLogP3.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluoro-3-methylphenyl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-chloro-6-fluoro-3-methylphenyl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone (CID 72862624) is (2-chloro-6-fluoro-3-methylphenyl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-6-fluoro-3-methylphenyl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-chloro-6-fluoro-3-methylphenyl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone is Cc1ccc(F)c(C(=O)N2CC(C)(C)C(C)(O)C2)c1Cl.
What is the InChIKey of (2-chloro-6-fluoro-3-methylphenyl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone?
The InChIKey is XANMRJXFMGNOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c1-9-5-6-10(17)11(12(9)16)13(19)18-7-14(2,3)15(4,20)8-18/h5-6,20H,7-8H2,1-4H3.
What are the key properties of (2-chloro-6-fluoro-3-methylphenyl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone?
(2-chloro-6-fluoro-3-methylphenyl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone has a molecular weight of 299.77 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluoro-3-methylphenyl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 72862624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).