2-chloro-2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone

C12H12ClFN2O — CID 10848582

IUPAC2-chloro-2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone
SMILESO=C(C(Cl)=C1NCCCN1)c1ccc(F)cc1
InChIInChI=1S/C12H12ClFN2O/c13-10(12-15-6-1-7-16-12)11(17)8-2-4-9(14)5-3-8/h2-5,15-16H,1,6-7H2
InChIKeyHJHYRTNXUFBZOS-UHFFFAOYSA-N
MW254.69 g/mol
LogP2.00
Rot. Bonds2

About 2-chloro-2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone

2-chloro-2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone (PubChem CID 10848582) has the molecular formula C12H12ClFN2O and a molecular weight of 254.69 g/mol. Its IUPAC name is 2-chloro-2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-chloro-2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone
PubChem CID10848582
Molecular FormulaC12H12ClFN2O
Molecular Weight254.69 g/mol
Exact Mass254.06
IUPAC Name2-chloro-2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone
SMILESO=C(C(Cl)=C1NCCCN1)c1ccc(F)cc1
InChIInChI=1S/C12H12ClFN2O/c13-10(12-15-6-1-7-16-12)11(17)8-2-4-9(14)5-3-8/h2-5,15-16H,1,6-7H2
InChIKeyHJHYRTNXUFBZOS-UHFFFAOYSA-N
XLogP2.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 52.00
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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Related Compounds

2-(4-fluorophenyl)-2-oxoacetyl chloride
CID 20638620
(1Z)-N,2-bis(4-fluorophenyl)-2-oxoethanehydrazonoyl chloride
CID 138391833
1-[(Z)-2-chloro-1,2-difluoroethenyl]-4-fluorobenzene
CID 125477253
2-deuterio-4-fluorobenzoyl chloride
CID 91211100
1-(4-fluorophenyl)-3,4-dihydroxybutane-1,2-dione
CID 71037944
3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 53436276
chloromethane;4-fluorobenzamide
CID 158476805
bis(4-chlorophenyl)methanone;bis(4-fluorophenyl)methanone
CID 159883474
1-[chloro(cyclopropylidene)methyl]-4-fluorobenzene
CID 89037660
N-[2-(chloromethyl)cyclohexyl]-4-fluorobenzamide
CID 114179591
3-(4-fluorobenzoyl)cyclopentane-1-carboxylic acid
CID 53436277
1-(4-fluorophenyl)ethanone;methanol
CID 160697688

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-chloro-2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone (CID 10848582) is 2-chloro-2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-chloro-2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-chloro-2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone is O=C(C(Cl)=C1NCCCN1)c1ccc(F)cc1.
What is the InChIKey of 2-chloro-2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone?
The InChIKey is HJHYRTNXUFBZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O/c13-10(12-15-6-1-7-16-12)11(17)8-2-4-9(14)5-3-8/h2-5,15-16H,1,6-7H2.
What are the key properties of 2-chloro-2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone?
2-chloro-2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone has a molecular weight of 254.69 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 10848582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).