(2,3-difluoro-4-methylphenyl)-pyrrolidin-1-ylmethanone

C12H13F2NO — CID 1295544

IUPAC(2,3-difluoro-4-methylphenyl)-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C(=O)N2CCCC2)c(F)c1F
InChIInChI=1S/C12H13F2NO/c1-8-4-5-9(11(14)10(8)13)12(16)15-6-2-3-7-15/h4-5H,2-3,6-7H2,1H3
InChIKeyYTJNBTXLDHQUCF-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.51
Rot. Bonds1

About (2,3-difluoro-4-methylphenyl)-pyrrolidin-1-ylmethanone

(2,3-difluoro-4-methylphenyl)-pyrrolidin-1-ylmethanone (PubChem CID 1295544) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is (2,3-difluoro-4-methylphenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(2,3-difluoro-4-methylphenyl)-pyrrolidin-1-ylmethanone
PubChem CID1295544
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(2,3-difluoro-4-methylphenyl)-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C(=O)N2CCCC2)c(F)c1F
InChIInChI=1S/C12H13F2NO/c1-8-4-5-9(11(14)10(8)13)12(16)15-6-2-3-7-15/h4-5H,2-3,6-7H2,1H3
InChIKeyYTJNBTXLDHQUCF-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 (2,3-difluoro-4-methylphenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (2,3-difluoro-4-methylphenyl)-pyrrolidin-1-ylmethanone (CID 1295544) is (2,3-difluoro-4-methylphenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (2,3-difluoro-4-methylphenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (2,3-difluoro-4-methylphenyl)-pyrrolidin-1-ylmethanone is Cc1ccc(C(=O)N2CCCC2)c(F)c1F.
What is the InChIKey of (2,3-difluoro-4-methylphenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is YTJNBTXLDHQUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-8-4-5-9(11(14)10(8)13)12(16)15-6-2-3-7-15/h4-5H,2-3,6-7H2,1H3.
What are the key properties of (2,3-difluoro-4-methylphenyl)-pyrrolidin-1-ylmethanone?
(2,3-difluoro-4-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 (2,3-difluoro-4-methylphenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 1295544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).