6-[2-[4-(3,3-difluoroprop-1-ynyl)phenyl]ethyl]-4-hydroxydiazinan-3-one

C15H16F2N2O2 — CID 122362658

IUPAC6-[2-[4-(3,3-difluoroprop-1-ynyl)phenyl]ethyl]-4-hydroxydiazinan-3-one
SMILESO=C1NNC(CCc2ccc(C#CC(F)F)cc2)CC1O
InChIInChI=1S/C15H16F2N2O2/c16-14(17)8-6-11-3-1-10(2-4-11)5-7-12-9-13(20)15(21)19-18-12/h1-4,12-14,18,20H,5,7,9H2,(H,19,21)
InChIKeyMEYDQNMWAYBSDR-UHFFFAOYSA-N
MW294.30 g/mol
LogP0.99
Rot. Bonds3

About 6-[2-[4-(3,3-difluoroprop-1-ynyl)phenyl]ethyl]-4-hydroxydiazinan-3-one

6-[2-[4-(3,3-difluoroprop-1-ynyl)phenyl]ethyl]-4-hydroxydiazinan-3-one (PubChem CID 122362658) has the molecular formula C15H16F2N2O2 and a molecular weight of 294.30 g/mol. Its IUPAC name is 6-[2-[4-(3,3-difluoroprop-1-ynyl)phenyl]ethyl]-4-hydroxydiazinan-3-one.

Molecular Properties

Compound Name6-[2-[4-(3,3-difluoroprop-1-ynyl)phenyl]ethyl]-4-hydroxydiazinan-3-one
PubChem CID122362658
Molecular FormulaC15H16F2N2O2
Molecular Weight294.30 g/mol
Exact Mass294.12
IUPAC Name6-[2-[4-(3,3-difluoroprop-1-ynyl)phenyl]ethyl]-4-hydroxydiazinan-3-one
SMILESO=C1NNC(CCc2ccc(C#CC(F)F)cc2)CC1O
InChIInChI=1S/C15H16F2N2O2/c16-14(17)8-6-11-3-1-10(2-4-11)5-7-12-9-13(20)15(21)19-18-12/h1-4,12-14,18,20H,5,7,9H2,(H,19,21)
InChIKeyMEYDQNMWAYBSDR-UHFFFAOYSA-N
XLogP0.99
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(3,3-difluoroprop-1-ynyl)phenyl]ethyl]-4-hydroxydiazinan-3-one?
The IUPAC name of 6-[2-[4-(3,3-difluoroprop-1-ynyl)phenyl]ethyl]-4-hydroxydiazinan-3-one (CID 122362658) is 6-[2-[4-(3,3-difluoroprop-1-ynyl)phenyl]ethyl]-4-hydroxydiazinan-3-one.
What is the SMILES notation for 6-[2-[4-(3,3-difluoroprop-1-ynyl)phenyl]ethyl]-4-hydroxydiazinan-3-one?
The canonical SMILES for 6-[2-[4-(3,3-difluoroprop-1-ynyl)phenyl]ethyl]-4-hydroxydiazinan-3-one is O=C1NNC(CCc2ccc(C#CC(F)F)cc2)CC1O.
What is the InChIKey of 6-[2-[4-(3,3-difluoroprop-1-ynyl)phenyl]ethyl]-4-hydroxydiazinan-3-one?
The InChIKey is MEYDQNMWAYBSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O2/c16-14(17)8-6-11-3-1-10(2-4-11)5-7-12-9-13(20)15(21)19-18-12/h1-4,12-14,18,20H,5,7,9H2,(H,19,21).
What are the key properties of 6-[2-[4-(3,3-difluoroprop-1-ynyl)phenyl]ethyl]-4-hydroxydiazinan-3-one?
6-[2-[4-(3,3-difluoroprop-1-ynyl)phenyl]ethyl]-4-hydroxydiazinan-3-one has a molecular weight of 294.30 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(3,3-difluoroprop-1-ynyl)phenyl]ethyl]-4-hydroxydiazinan-3-one is sourced from PubChem (CID 122362658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).