1-(2,2-difluoroethyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione

C14H16F2N2O2 — CID 64882001

IUPAC1-(2,2-difluoroethyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(c2ccccc2)C(=O)N1CC(F)F
InChIInChI=1S/C14H16F2N2O2/c1-9-7-12(19)17-13(10-5-3-2-4-6-10)14(20)18(9)8-11(15)16/h2-6,9,11,13H,7-8H2,1H3,(H,17,19)
InChIKeyNFZNOSOALODPAG-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.73
Rot. Bonds3

About 1-(2,2-difluoroethyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione

1-(2,2-difluoroethyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione (PubChem CID 64882001) has the molecular formula C14H16F2N2O2 and a molecular weight of 282.29 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione
PubChem CID64882001
Molecular FormulaC14H16F2N2O2
Molecular Weight282.29 g/mol
Exact Mass282.12
IUPAC Name1-(2,2-difluoroethyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(c2ccccc2)C(=O)N1CC(F)F
InChIInChI=1S/C14H16F2N2O2/c1-9-7-12(19)17-13(10-5-3-2-4-6-10)14(20)18(9)8-11(15)16/h2-6,9,11,13H,7-8H2,1H3,(H,17,19)
InChIKeyNFZNOSOALODPAG-UHFFFAOYSA-N
XLogP1.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2,2-difluoroethyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione (CID 64882001) is 1-(2,2-difluoroethyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2,2-difluoroethyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2,2-difluoroethyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione is CC1CC(=O)NC(c2ccccc2)C(=O)N1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione?
The InChIKey is NFZNOSOALODPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O2/c1-9-7-12(19)17-13(10-5-3-2-4-6-10)14(20)18(9)8-11(15)16/h2-6,9,11,13H,7-8H2,1H3,(H,17,19).
What are the key properties of 1-(2,2-difluoroethyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione?
1-(2,2-difluoroethyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione has a molecular weight of 282.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-7-methyl-3-phenyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).