4-(3-chloro-2-pyridinyl)-2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazine

C16H12ClF3N2O — CID 19735116

IUPAC4-(3-chloro-2-pyridinyl)-2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazine
SMILESCC1(C)N=C(c2ncccc2Cl)c2cc(C(F)(F)F)ccc2O1
InChIInChI=1S/C16H12ClF3N2O/c1-15(2)22-13(14-11(17)4-3-7-21-14)10-8-9(16(18,19)20)5-6-12(10)23-15/h3-8H,1-2H3
InChIKeyGCVFOZVDCBRXBJ-UHFFFAOYSA-N
MW340.73 g/mol
LogP4.72
Rot. Bonds1

About 4-(3-chloro-2-pyridinyl)-2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazine

4-(3-chloro-2-pyridinyl)-2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazine (PubChem CID 19735116) has the molecular formula C16H12ClF3N2O and a molecular weight of 340.73 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazine.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazine
PubChem CID19735116
Molecular FormulaC16H12ClF3N2O
Molecular Weight340.73 g/mol
Exact Mass340.06
IUPAC Name4-(3-chloro-2-pyridinyl)-2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazine
SMILESCC1(C)N=C(c2ncccc2Cl)c2cc(C(F)(F)F)ccc2O1
InChIInChI=1S/C16H12ClF3N2O/c1-15(2)22-13(14-11(17)4-3-7-21-14)10-8-9(16(18,19)20)5-6-12(10)23-15/h3-8H,1-2H3
InChIKeyGCVFOZVDCBRXBJ-UHFFFAOYSA-N
XLogP4.72
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.73
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6,7-dichloro-2,2-dimethyl-4-pyridin-2-yl-1,3-benzoxazine
CID 10709839
2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methoxypyridine
CID 90122737
5-chloro-2-[[2-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)benzoyl]amino]-3-[[2-(dimethylamino)-2-oxoethoxy]methyl]benzamide
CID 71258509
2-[2-chloro-4-(3-chloro-2-pyridinyl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 11553265
3-chloro-2-(3-chloro-2-pyridinyl)pyridine;palladium(2+)
CID 18935247
1-chloro-2-[5-(3-chloro-2-pyridinyl)-2-pyridinyl]-6-(trifluoromethyl)benzimidazole
CID 141326992
2-[2,4-bis(trifluoromethyl)phenyl]-3-fluoropyridine
CID 130181953
2-(3-chloro-2-pyridinyl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine
CID 71246799
5-[(Z)-(carbamoylhydrazinylidene)methyl]-2-[[2-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)benzoyl]amino]-N,3-dimethylbenzamide
CID 71258952
2-pyrimidin-2-yl-4-(trifluoromethyl)phenolate
CID 153435357
2-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine
CID 118847520
2-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine
CID 133089697

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazine?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazine (CID 19735116) is 4-(3-chloro-2-pyridinyl)-2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazine.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazine?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazine is CC1(C)N=C(c2ncccc2Cl)c2cc(C(F)(F)F)ccc2O1.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazine?
The InChIKey is GCVFOZVDCBRXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O/c1-15(2)22-13(14-11(17)4-3-7-21-14)10-8-9(16(18,19)20)5-6-12(10)23-15/h3-8H,1-2H3.
What are the key properties of 4-(3-chloro-2-pyridinyl)-2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazine?
4-(3-chloro-2-pyridinyl)-2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazine has a molecular weight of 340.73 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazine is sourced from PubChem (CID 19735116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).