1-(4-chlorobutyl)-4-(trifluoromethyl)pyridin-2-one

C10H11ClF3NO — CID 67243484

IUPAC1-(4-chlorobutyl)-4-(trifluoromethyl)pyridin-2-one
SMILESO=c1cc(C(F)(F)F)ccn1CCCCCl
InChIInChI=1S/C10H11ClF3NO/c11-4-1-2-5-15-6-3-8(7-9(15)16)10(12,13)14/h3,6-7H,1-2,4-5H2
InChIKeyXVICLHIMSPMOTB-UHFFFAOYSA-N
MW253.65 g/mol
LogP2.89
Rot. Bonds4

About 1-(4-chlorobutyl)-4-(trifluoromethyl)pyridin-2-one

1-(4-chlorobutyl)-4-(trifluoromethyl)pyridin-2-one (PubChem CID 67243484) has the molecular formula C10H11ClF3NO and a molecular weight of 253.65 g/mol. Its IUPAC name is 1-(4-chlorobutyl)-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(4-chlorobutyl)-4-(trifluoromethyl)pyridin-2-one
PubChem CID67243484
Molecular FormulaC10H11ClF3NO
Molecular Weight253.65 g/mol
Exact Mass253.05
IUPAC Name1-(4-chlorobutyl)-4-(trifluoromethyl)pyridin-2-one
SMILESO=c1cc(C(F)(F)F)ccn1CCCCCl
InChIInChI=1S/C10H11ClF3NO/c11-4-1-2-5-15-6-3-8(7-9(15)16)10(12,13)14/h3,6-7H,1-2,4-5H2
InChIKeyXVICLHIMSPMOTB-UHFFFAOYSA-N
XLogP2.89
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutyl)-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(4-chlorobutyl)-4-(trifluoromethyl)pyridin-2-one (CID 67243484) is 1-(4-chlorobutyl)-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(4-chlorobutyl)-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(4-chlorobutyl)-4-(trifluoromethyl)pyridin-2-one is O=c1cc(C(F)(F)F)ccn1CCCCCl.
What is the InChIKey of 1-(4-chlorobutyl)-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is XVICLHIMSPMOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3NO/c11-4-1-2-5-15-6-3-8(7-9(15)16)10(12,13)14/h3,6-7H,1-2,4-5H2.
What are the key properties of 1-(4-chlorobutyl)-4-(trifluoromethyl)pyridin-2-one?
1-(4-chlorobutyl)-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 253.65 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 67243484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).