5-chloro-4,4-dimethyl-6-[3-(trifluoromethyl)phenyl]-1H-3,1-benzoxazine-2-thione

C17H13ClF3NOS — CID 11717683

IUPAC5-chloro-4,4-dimethyl-6-[3-(trifluoromethyl)phenyl]-1H-3,1-benzoxazine-2-thione
SMILESCC1(C)OC(=S)Nc2ccc(-c3cccc(C(F)(F)F)c3)c(Cl)c21
InChIInChI=1S/C17H13ClF3NOS/c1-16(2)13-12(22-15(24)23-16)7-6-11(14(13)18)9-4-3-5-10(8-9)17(19,20)21/h3-8H,1-2H3,(H,22,24)
InChIKeyYBNSGFFPVFYTHW-UHFFFAOYSA-N
MW371.81 g/mol
LogP5.99
Rot. Bonds1

About 5-chloro-4,4-dimethyl-6-[3-(trifluoromethyl)phenyl]-1H-3,1-benzoxazine-2-thione

5-chloro-4,4-dimethyl-6-[3-(trifluoromethyl)phenyl]-1H-3,1-benzoxazine-2-thione (PubChem CID 11717683) has the molecular formula C17H13ClF3NOS and a molecular weight of 371.81 g/mol. Its IUPAC name is 5-chloro-4,4-dimethyl-6-[3-(trifluoromethyl)phenyl]-1H-3,1-benzoxazine-2-thione.

Molecular Properties

Compound Name5-chloro-4,4-dimethyl-6-[3-(trifluoromethyl)phenyl]-1H-3,1-benzoxazine-2-thione
PubChem CID11717683
Molecular FormulaC17H13ClF3NOS
Molecular Weight371.81 g/mol
Exact Mass371.04
IUPAC Name5-chloro-4,4-dimethyl-6-[3-(trifluoromethyl)phenyl]-1H-3,1-benzoxazine-2-thione
SMILESCC1(C)OC(=S)Nc2ccc(-c3cccc(C(F)(F)F)c3)c(Cl)c21
InChIInChI=1S/C17H13ClF3NOS/c1-16(2)13-12(22-15(24)23-16)7-6-11(14(13)18)9-4-3-5-10(8-9)17(19,20)21/h3-8H,1-2H3,(H,22,24)
InChIKeyYBNSGFFPVFYTHW-UHFFFAOYSA-N
XLogP5.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.81
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one
CID 11609827
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
2,2,4-trimethyl-6-[3-(trifluoromethyl)phenyl]-1H-quinoline
CID 23433539
4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium
CID 23345832
1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene
CID 134617383
5-chloro-2-[3-(trifluoromethyl)phenyl]aniline
CID 79018103
4-chloro-2-methoxy-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627944
5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenol
CID 134627752
1,4-dichloro-2-[3-(trifluoromethyl)phenyl]benzene
CID 118992050
5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 18385811
4-[3-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione
CID 106516682
1,2,3-trifluoro-4-[3-(trifluoromethyl)phenyl]benzene
CID 134617400

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4,4-dimethyl-6-[3-(trifluoromethyl)phenyl]-1H-3,1-benzoxazine-2-thione?
The IUPAC name of 5-chloro-4,4-dimethyl-6-[3-(trifluoromethyl)phenyl]-1H-3,1-benzoxazine-2-thione (CID 11717683) is 5-chloro-4,4-dimethyl-6-[3-(trifluoromethyl)phenyl]-1H-3,1-benzoxazine-2-thione.
What is the SMILES notation for 5-chloro-4,4-dimethyl-6-[3-(trifluoromethyl)phenyl]-1H-3,1-benzoxazine-2-thione?
The canonical SMILES for 5-chloro-4,4-dimethyl-6-[3-(trifluoromethyl)phenyl]-1H-3,1-benzoxazine-2-thione is CC1(C)OC(=S)Nc2ccc(-c3cccc(C(F)(F)F)c3)c(Cl)c21.
What is the InChIKey of 5-chloro-4,4-dimethyl-6-[3-(trifluoromethyl)phenyl]-1H-3,1-benzoxazine-2-thione?
The InChIKey is YBNSGFFPVFYTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NOS/c1-16(2)13-12(22-15(24)23-16)7-6-11(14(13)18)9-4-3-5-10(8-9)17(19,20)21/h3-8H,1-2H3,(H,22,24).
What are the key properties of 5-chloro-4,4-dimethyl-6-[3-(trifluoromethyl)phenyl]-1H-3,1-benzoxazine-2-thione?
5-chloro-4,4-dimethyl-6-[3-(trifluoromethyl)phenyl]-1H-3,1-benzoxazine-2-thione has a molecular weight of 371.81 g/mol, XLogP of 5.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,4-dimethyl-6-[3-(trifluoromethyl)phenyl]-1H-3,1-benzoxazine-2-thione is sourced from PubChem (CID 11717683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).