3-[2,2-difluoroethyl-[(4-methylphenyl)methyl]amino]-2H-furan-5-one

C14H15F2NO2 — CID 175811442

IUPAC3-[2,2-difluoroethyl-[(4-methylphenyl)methyl]amino]-2H-furan-5-one
SMILESCc1ccc(CN(CC(F)F)C2=CC(=O)OC2)cc1
InChIInChI=1S/C14H15F2NO2/c1-10-2-4-11(5-3-10)7-17(8-13(15)16)12-6-14(18)19-9-12/h2-6,13H,7-9H2,1H3
InChIKeyOCXUBQBXCQHENE-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.50
Rot. Bonds5

About 3-[2,2-difluoroethyl-[(4-methylphenyl)methyl]amino]-2H-furan-5-one

3-[2,2-difluoroethyl-[(4-methylphenyl)methyl]amino]-2H-furan-5-one (PubChem CID 175811442) has the molecular formula C14H15F2NO2 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl-[(4-methylphenyl)methyl]amino]-2H-furan-5-one.

Molecular Properties

Compound Name3-[2,2-difluoroethyl-[(4-methylphenyl)methyl]amino]-2H-furan-5-one
PubChem CID175811442
Molecular FormulaC14H15F2NO2
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name3-[2,2-difluoroethyl-[(4-methylphenyl)methyl]amino]-2H-furan-5-one
SMILESCc1ccc(CN(CC(F)F)C2=CC(=O)OC2)cc1
InChIInChI=1S/C14H15F2NO2/c1-10-2-4-11(5-3-10)7-17(8-13(15)16)12-6-14(18)19-9-12/h2-6,13H,7-9H2,1H3
InChIKeyOCXUBQBXCQHENE-UHFFFAOYSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoroethyl-[(4-methylphenyl)methyl]amino]-2H-furan-5-one?
The IUPAC name of 3-[2,2-difluoroethyl-[(4-methylphenyl)methyl]amino]-2H-furan-5-one (CID 175811442) is 3-[2,2-difluoroethyl-[(4-methylphenyl)methyl]amino]-2H-furan-5-one.
What is the SMILES notation for 3-[2,2-difluoroethyl-[(4-methylphenyl)methyl]amino]-2H-furan-5-one?
The canonical SMILES for 3-[2,2-difluoroethyl-[(4-methylphenyl)methyl]amino]-2H-furan-5-one is Cc1ccc(CN(CC(F)F)C2=CC(=O)OC2)cc1.
What is the InChIKey of 3-[2,2-difluoroethyl-[(4-methylphenyl)methyl]amino]-2H-furan-5-one?
The InChIKey is OCXUBQBXCQHENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO2/c1-10-2-4-11(5-3-10)7-17(8-13(15)16)12-6-14(18)19-9-12/h2-6,13H,7-9H2,1H3.
What are the key properties of 3-[2,2-difluoroethyl-[(4-methylphenyl)methyl]amino]-2H-furan-5-one?
3-[2,2-difluoroethyl-[(4-methylphenyl)methyl]amino]-2H-furan-5-one has a molecular weight of 267.28 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl-[(4-methylphenyl)methyl]amino]-2H-furan-5-one is sourced from PubChem (CID 175811442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).