(4,5-difluoro-2-methylphenyl)-pyrrolidin-1-ylmethanone

C12H13F2NO — CID 593452

IUPAC(4,5-difluoro-2-methylphenyl)-pyrrolidin-1-ylmethanone
SMILESCc1cc(F)c(F)cc1C(=O)N1CCCC1
InChIInChI=1S/C12H13F2NO/c1-8-6-10(13)11(14)7-9(8)12(16)15-4-2-3-5-15/h6-7H,2-5H2,1H3
InChIKeyOMNXMXCZSVIIJK-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.51
Rot. Bonds1

About (4,5-difluoro-2-methylphenyl)-pyrrolidin-1-ylmethanone

(4,5-difluoro-2-methylphenyl)-pyrrolidin-1-ylmethanone (PubChem CID 593452) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is (4,5-difluoro-2-methylphenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(4,5-difluoro-2-methylphenyl)-pyrrolidin-1-ylmethanone
PubChem CID593452
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(4,5-difluoro-2-methylphenyl)-pyrrolidin-1-ylmethanone
SMILESCc1cc(F)c(F)cc1C(=O)N1CCCC1
InChIInChI=1S/C12H13F2NO/c1-8-6-10(13)11(14)7-9(8)12(16)15-4-2-3-5-15/h6-7H,2-5H2,1H3
InChIKeyOMNXMXCZSVIIJK-UHFFFAOYSA-N
XLogP2.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4,5-difluoro-2-methylphenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (4,5-difluoro-2-methylphenyl)-pyrrolidin-1-ylmethanone (CID 593452) is (4,5-difluoro-2-methylphenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (4,5-difluoro-2-methylphenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (4,5-difluoro-2-methylphenyl)-pyrrolidin-1-ylmethanone is Cc1cc(F)c(F)cc1C(=O)N1CCCC1.
What is the InChIKey of (4,5-difluoro-2-methylphenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is OMNXMXCZSVIIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-8-6-10(13)11(14)7-9(8)12(16)15-4-2-3-5-15/h6-7H,2-5H2,1H3.
What are the key properties of (4,5-difluoro-2-methylphenyl)-pyrrolidin-1-ylmethanone?
(4,5-difluoro-2-methylphenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 225.24 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-difluoro-2-methylphenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 593452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).