2-(1,3-diazinan-2-ylidene)-1,3-bis(4-fluorophenyl)propan-1-one

C19H18F2N2O — CID 11045688

IUPAC2-(1,3-diazinan-2-ylidene)-1,3-bis(4-fluorophenyl)propan-1-one
SMILESO=C(C(Cc1ccc(F)cc1)=C1NCCCN1)c1ccc(F)cc1
InChIInChI=1S/C19H18F2N2O/c20-15-6-2-13(3-7-15)12-17(19-22-10-1-11-23-19)18(24)14-4-8-16(21)9-5-14/h2-9,22-23H,1,10-12H2
InChIKeyDVXPZRAQKNVJRO-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.18
Rot. Bonds4

About 2-(1,3-diazinan-2-ylidene)-1,3-bis(4-fluorophenyl)propan-1-one

2-(1,3-diazinan-2-ylidene)-1,3-bis(4-fluorophenyl)propan-1-one (PubChem CID 11045688) has the molecular formula C19H18F2N2O and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-(1,3-diazinan-2-ylidene)-1,3-bis(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name2-(1,3-diazinan-2-ylidene)-1,3-bis(4-fluorophenyl)propan-1-one
PubChem CID11045688
Molecular FormulaC19H18F2N2O
Molecular Weight328.36 g/mol
Exact Mass328.14
IUPAC Name2-(1,3-diazinan-2-ylidene)-1,3-bis(4-fluorophenyl)propan-1-one
SMILESO=C(C(Cc1ccc(F)cc1)=C1NCCCN1)c1ccc(F)cc1
InChIInChI=1S/C19H18F2N2O/c20-15-6-2-13(3-7-15)12-17(19-22-10-1-11-23-19)18(24)14-4-8-16(21)9-5-14/h2-9,22-23H,1,10-12H2
InChIKeyDVXPZRAQKNVJRO-UHFFFAOYSA-N
XLogP3.18
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diazinan-2-ylidene)-1,3-bis(4-fluorophenyl)propan-1-one?
The IUPAC name of 2-(1,3-diazinan-2-ylidene)-1,3-bis(4-fluorophenyl)propan-1-one (CID 11045688) is 2-(1,3-diazinan-2-ylidene)-1,3-bis(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 2-(1,3-diazinan-2-ylidene)-1,3-bis(4-fluorophenyl)propan-1-one?
The canonical SMILES for 2-(1,3-diazinan-2-ylidene)-1,3-bis(4-fluorophenyl)propan-1-one is O=C(C(Cc1ccc(F)cc1)=C1NCCCN1)c1ccc(F)cc1.
What is the InChIKey of 2-(1,3-diazinan-2-ylidene)-1,3-bis(4-fluorophenyl)propan-1-one?
The InChIKey is DVXPZRAQKNVJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O/c20-15-6-2-13(3-7-15)12-17(19-22-10-1-11-23-19)18(24)14-4-8-16(21)9-5-14/h2-9,22-23H,1,10-12H2.
What are the key properties of 2-(1,3-diazinan-2-ylidene)-1,3-bis(4-fluorophenyl)propan-1-one?
2-(1,3-diazinan-2-ylidene)-1,3-bis(4-fluorophenyl)propan-1-one has a molecular weight of 328.36 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diazinan-2-ylidene)-1,3-bis(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 11045688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).