1-(chloromethyl)-4-(trifluoromethyl)pyridin-2-one;4-(trifluoromethyl)-1H-pyridin-2-one

C13H9ClF6N2O2 — CID 157430125

IUPAC1-(chloromethyl)-4-(trifluoromethyl)pyridin-2-one;4-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1cc(C(F)(F)F)cc[nH]1.O=c1cc(C(F)(F)F)ccn1CCl
InChIInChI=1S/C7H5ClF3NO.C6H4F3NO/c8-4-12-2-1-5(3-6(12)13)7(9,10)11;7-6(8,9)4-1-2-10-5(11)3-4/h1-3H,4H2;1-3H,(H,10,11)
InChIKeyBQKTXAHWMUWVJY-UHFFFAOYSA-N
MW374.67 g/mol
LogP3.46
Rot. Bonds1

About 1-(chloromethyl)-4-(trifluoromethyl)pyridin-2-one;4-(trifluoromethyl)-1H-pyridin-2-one

1-(chloromethyl)-4-(trifluoromethyl)pyridin-2-one;4-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 157430125) has the molecular formula C13H9ClF6N2O2 and a molecular weight of 374.67 g/mol. Its IUPAC name is 1-(chloromethyl)-4-(trifluoromethyl)pyridin-2-one;4-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name1-(chloromethyl)-4-(trifluoromethyl)pyridin-2-one;4-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID157430125
Molecular FormulaC13H9ClF6N2O2
Molecular Weight374.67 g/mol
Exact Mass374.03
IUPAC Name1-(chloromethyl)-4-(trifluoromethyl)pyridin-2-one;4-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1cc(C(F)(F)F)cc[nH]1.O=c1cc(C(F)(F)F)ccn1CCl
InChIInChI=1S/C7H5ClF3NO.C6H4F3NO/c8-4-12-2-1-5(3-6(12)13)7(9,10)11;7-6(8,9)4-1-2-10-5(11)3-4/h1-3H,4H2;1-3H,(H,10,11)
InChIKeyBQKTXAHWMUWVJY-UHFFFAOYSA-N
XLogP3.46
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.67
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-(trifluoromethyl)pyridin-2-one;4-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 1-(chloromethyl)-4-(trifluoromethyl)pyridin-2-one;4-(trifluoromethyl)-1H-pyridin-2-one (CID 157430125) is 1-(chloromethyl)-4-(trifluoromethyl)pyridin-2-one;4-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 1-(chloromethyl)-4-(trifluoromethyl)pyridin-2-one;4-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 1-(chloromethyl)-4-(trifluoromethyl)pyridin-2-one;4-(trifluoromethyl)-1H-pyridin-2-one is O=c1cc(C(F)(F)F)cc[nH]1.O=c1cc(C(F)(F)F)ccn1CCl.
What is the InChIKey of 1-(chloromethyl)-4-(trifluoromethyl)pyridin-2-one;4-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is BQKTXAHWMUWVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3NO.C6H4F3NO/c8-4-12-2-1-5(3-6(12)13)7(9,10)11;7-6(8,9)4-1-2-10-5(11)3-4/h1-3H,4H2;1-3H,(H,10,11).
What are the key properties of 1-(chloromethyl)-4-(trifluoromethyl)pyridin-2-one;4-(trifluoromethyl)-1H-pyridin-2-one?
1-(chloromethyl)-4-(trifluoromethyl)pyridin-2-one;4-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 374.67 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-(trifluoromethyl)pyridin-2-one;4-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 157430125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).