5-(1-chloro-2,2,2-trifluoroethyl)-2-methyl-3-phenylmethoxy-1H-pyridin-4-one;hydrochloride

C15H14Cl2F3NO2 — CID 67282158

IUPAC5-(1-chloro-2,2,2-trifluoroethyl)-2-methyl-3-phenylmethoxy-1H-pyridin-4-one;hydrochloride
SMILESCc1[nH]cc(C(Cl)C(F)(F)F)c(=O)c1OCc1ccccc1.Cl
InChIInChI=1S/C15H13ClF3NO2.ClH/c1-9-13(22-8-10-5-3-2-4-6-10)12(21)11(7-20-9)14(16)15(17,18)19;/h2-7,14H,8H2,1H3,(H,20,21);1H
InChIKeyWYWNNPTUJBNUPU-UHFFFAOYSA-N
MW368.18 g/mol
LogP4.53
Rot. Bonds4

About 5-(1-chloro-2,2,2-trifluoroethyl)-2-methyl-3-phenylmethoxy-1H-pyridin-4-one;hydrochloride

5-(1-chloro-2,2,2-trifluoroethyl)-2-methyl-3-phenylmethoxy-1H-pyridin-4-one;hydrochloride (PubChem CID 67282158) has the molecular formula C15H14Cl2F3NO2 and a molecular weight of 368.18 g/mol. Its IUPAC name is 5-(1-chloro-2,2,2-trifluoroethyl)-2-methyl-3-phenylmethoxy-1H-pyridin-4-one;hydrochloride.

Molecular Properties

Compound Name5-(1-chloro-2,2,2-trifluoroethyl)-2-methyl-3-phenylmethoxy-1H-pyridin-4-one;hydrochloride
PubChem CID67282158
Molecular FormulaC15H14Cl2F3NO2
Molecular Weight368.18 g/mol
Exact Mass367.04
IUPAC Name5-(1-chloro-2,2,2-trifluoroethyl)-2-methyl-3-phenylmethoxy-1H-pyridin-4-one;hydrochloride
SMILESCc1[nH]cc(C(Cl)C(F)(F)F)c(=O)c1OCc1ccccc1.Cl
InChIInChI=1S/C15H13ClF3NO2.ClH/c1-9-13(22-8-10-5-3-2-4-6-10)12(21)11(7-20-9)14(16)15(17,18)19;/h2-7,14H,8H2,1H3,(H,20,21);1H
InChIKeyWYWNNPTUJBNUPU-UHFFFAOYSA-N
XLogP4.53
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(benzyloxy)-2-methyl-4(1H)-pyridinone
CID 2726416
3-[(2,6-dichlorobenzyl)oxy]-2-methyl-4(1H)-pyridinone
CID 1490088
3-[(4-Chlorobenzyl)oxy]-2-methylpyridin-4-ol
CID 2767094
3-((2-Chloro-6-fluorobenzyl)oxy)-2-methyl-4(1H)-pyridinone
CID 1490082
3-[(2,4-Dichlorobenzyl)Oxy]-2-Methylpyridin-4-Ol
CID 2781927
3-benzyloxy-1,2-dimethyl-5-(2,2,2-trifluoro-ethyl)-1H-pyridin-4-one
CID 67281758
5-Benzyloxy-2-difluoromethyl-1H-pyridin-4-one
CID 67282165
3-benzyloxy-2-methyl-5-(2,2,2-trifluoro-1-hydroxy-ethyl)-1H-pyridin-4-one
CID 67282369
3-benzyloxy-2-methyl-5-(2,2,2-trifluoro-ethyl)-1H-pyridin-4-one
CID 67282712
5-benzyloxy-2-difluoromethyl-1-methyl-1H-pyridin-4-one
CID 67282860
3-benzyloxy-2-methyl-5-(2,2,2-trifluoro-1-methoxy-ethyl)-1H-pyridin-4-one
CID 67283015
3-(benzyloxy)-1-(2,2-difluoroethyl)-2-methylpyridin-4(1H)-one
CID 70805217

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloro-2,2,2-trifluoroethyl)-2-methyl-3-phenylmethoxy-1H-pyridin-4-one;hydrochloride?
The IUPAC name of 5-(1-chloro-2,2,2-trifluoroethyl)-2-methyl-3-phenylmethoxy-1H-pyridin-4-one;hydrochloride (CID 67282158) is 5-(1-chloro-2,2,2-trifluoroethyl)-2-methyl-3-phenylmethoxy-1H-pyridin-4-one;hydrochloride.
What is the SMILES notation for 5-(1-chloro-2,2,2-trifluoroethyl)-2-methyl-3-phenylmethoxy-1H-pyridin-4-one;hydrochloride?
The canonical SMILES for 5-(1-chloro-2,2,2-trifluoroethyl)-2-methyl-3-phenylmethoxy-1H-pyridin-4-one;hydrochloride is Cc1[nH]cc(C(Cl)C(F)(F)F)c(=O)c1OCc1ccccc1.Cl.
What is the InChIKey of 5-(1-chloro-2,2,2-trifluoroethyl)-2-methyl-3-phenylmethoxy-1H-pyridin-4-one;hydrochloride?
The InChIKey is WYWNNPTUJBNUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO2.ClH/c1-9-13(22-8-10-5-3-2-4-6-10)12(21)11(7-20-9)14(16)15(17,18)19;/h2-7,14H,8H2,1H3,(H,20,21);1H.
What are the key properties of 5-(1-chloro-2,2,2-trifluoroethyl)-2-methyl-3-phenylmethoxy-1H-pyridin-4-one;hydrochloride?
5-(1-chloro-2,2,2-trifluoroethyl)-2-methyl-3-phenylmethoxy-1H-pyridin-4-one;hydrochloride has a molecular weight of 368.18 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-2,2,2-trifluoroethyl)-2-methyl-3-phenylmethoxy-1H-pyridin-4-one;hydrochloride is sourced from PubChem (CID 67282158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).