7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethyl-1,4-benzoxazin-3-one

C16H12ClF3N2O3 — CID 10384688

IUPAC7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc2N(C)C1=O
InChIInChI=1S/C16H12ClF3N2O3/c1-8-15(23)22(2)12-4-3-10(6-13(12)24-8)25-14-11(17)5-9(7-21-14)16(18,19)20/h3-8H,1-2H3
InChIKeyPSMZUTMJNZVHGZ-UHFFFAOYSA-N
MW372.73 g/mol
LogP4.29
Rot. Bonds2

About 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethyl-1,4-benzoxazin-3-one

7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethyl-1,4-benzoxazin-3-one (PubChem CID 10384688) has the molecular formula C16H12ClF3N2O3 and a molecular weight of 372.73 g/mol. Its IUPAC name is 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethyl-1,4-benzoxazin-3-one
PubChem CID10384688
Molecular FormulaC16H12ClF3N2O3
Molecular Weight372.73 g/mol
Exact Mass372.05
IUPAC Name7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc2N(C)C1=O
InChIInChI=1S/C16H12ClF3N2O3/c1-8-15(23)22(2)12-4-3-10(6-13(12)24-8)25-14-11(17)5-9(7-21-14)16(18,19)20/h3-8H,1-2H3
InChIKeyPSMZUTMJNZVHGZ-UHFFFAOYSA-N
XLogP4.29
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethyl-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[4-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazin-1-yl]ethanone
CID 25348519
2-Methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one
CID 126472506
7-Chloro-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one
CID 126475208
2,4-Dimethyl-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yloxy]-2H-1,4-benzoxazin-3(4H)-one
CID 10022193
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanamide
CID 14498587
7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy-2-methyl-4H-1,4-benzoxazin-3-one
CID 15023201
6-(3-Chloro-5-trifluoromethyl-2-pyridyloxy)-2-methyl-2H-1,4-benzoxazine-3 (4H)-one
CID 15023212
2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 19792667
2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propanamide
CID 19792674
3-Chloro-2-(3-methoxy-4-nitrophenoxy)-5-(trifluoromethyl)pyridine
CID 20490025
6-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 22114864
4-[(5-chloropyridin-3-yl)methyl]-2,2-difluoro-8-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,4-benzoxazin-3-one
CID 50915123

Frequently Asked Questions

What is the IUPAC name of 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethyl-1,4-benzoxazin-3-one (CID 10384688) is 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethyl-1,4-benzoxazin-3-one is CC1Oc2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc2N(C)C1=O.
What is the InChIKey of 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is PSMZUTMJNZVHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O3/c1-8-15(23)22(2)12-4-3-10(6-13(12)24-8)25-14-11(17)5-9(7-21-14)16(18,19)20/h3-8H,1-2H3.
What are the key properties of 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethyl-1,4-benzoxazin-3-one?
7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 372.73 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 10384688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).