5-(4-chlorobut-1-enyl)-3-(trifluoromethyl)-1H-pyridin-2-one

C10H9ClF3NO — CID 170499793

IUPAC5-(4-chlorobut-1-enyl)-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(C=CCCCl)cc1C(F)(F)F
InChIInChI=1S/C10H9ClF3NO/c11-4-2-1-3-7-5-8(10(12,13)14)9(16)15-6-7/h1,3,5-6H,2,4H2,(H,15,16)
InChIKeyVHIQSFFXDQJSRP-UHFFFAOYSA-N
MW251.63 g/mol
LogP3.04
Rot. Bonds3

About 5-(4-chlorobut-1-enyl)-3-(trifluoromethyl)-1H-pyridin-2-one

5-(4-chlorobut-1-enyl)-3-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 170499793) has the molecular formula C10H9ClF3NO and a molecular weight of 251.63 g/mol. Its IUPAC name is 5-(4-chlorobut-1-enyl)-3-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(4-chlorobut-1-enyl)-3-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID170499793
Molecular FormulaC10H9ClF3NO
Molecular Weight251.63 g/mol
Exact Mass251.03
IUPAC Name5-(4-chlorobut-1-enyl)-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(C=CCCCl)cc1C(F)(F)F
InChIInChI=1S/C10H9ClF3NO/c11-4-2-1-3-7-5-8(10(12,13)14)9(16)15-6-7/h1,3,5-6H,2,4H2,(H,15,16)
InChIKeyVHIQSFFXDQJSRP-UHFFFAOYSA-N
XLogP3.04
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.63
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[chloro(difluoro)methyl]-1H-pyridin-2-one
CID 2315451
3-ethenyl-5-(trifluoromethyl)-1H-pyridin-2-one
CID 102291873
1-(4-Chlorobutyl)-5-(trifluoromethyl)pyridin-2-one
CID 63279617
5-Ethyl-3-(trifluoromethyl)pyridin-2-ol
CID 90227876
3-[chloro(fluoro)methyl]-1H-pyridin-2-one
CID 91480433
ethane;5-methyl-3-(trifluoromethyl)-1H-pyridin-2-one
CID 143625935
ethane;3-methyl-5-(trifluoromethyl)-1H-pyridin-2-one
CID 144089126
ethane;3-methyl-5-(trifluoromethyl)-1H-pyridin-2-one;propane
CID 144089146
ethane;3-methyl-5-(trifluoromethyl)-1H-pyridin-2-one
CID 144089161
ethane;3-methyl-5-(trifluoromethyl)-1H-pyridin-2-one
CID 144089181
ethane;5-methyl-3-(trifluoromethyl)-1H-pyridin-2-one
CID 145484416
3-chloro-5-(trifluoromethyl)-1H-pyridin-2-one;propane
CID 158517242

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobut-1-enyl)-3-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 5-(4-chlorobut-1-enyl)-3-(trifluoromethyl)-1H-pyridin-2-one (CID 170499793) is 5-(4-chlorobut-1-enyl)-3-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 5-(4-chlorobut-1-enyl)-3-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 5-(4-chlorobut-1-enyl)-3-(trifluoromethyl)-1H-pyridin-2-one is O=c1[nH]cc(C=CCCCl)cc1C(F)(F)F.
What is the InChIKey of 5-(4-chlorobut-1-enyl)-3-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is VHIQSFFXDQJSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO/c11-4-2-1-3-7-5-8(10(12,13)14)9(16)15-6-7/h1,3,5-6H,2,4H2,(H,15,16).
What are the key properties of 5-(4-chlorobut-1-enyl)-3-(trifluoromethyl)-1H-pyridin-2-one?
5-(4-chlorobut-1-enyl)-3-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 251.63 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobut-1-enyl)-3-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 170499793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).