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

C17H13F4NOS — CID 10383547

IUPAC6-[3-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethyl-1H-3,1-benzoxazine-2-thione
SMILESCC1(C)OC(=S)Nc2ccc(-c3cc(F)cc(C(F)(F)F)c3)cc21
InChIInChI=1S/C17H13F4NOS/c1-16(2)13-7-9(3-4-14(13)22-15(24)23-16)10-5-11(17(19,20)21)8-12(18)6-10/h3-8H,1-2H3,(H,22,24)
InChIKeyKWEKPTTVUMVEHM-UHFFFAOYSA-N
MW355.36 g/mol
LogP5.47
Rot. Bonds1

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

6-[3-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethyl-1H-3,1-benzoxazine-2-thione (PubChem CID 10383547) has the molecular formula C17H13F4NOS and a molecular weight of 355.36 g/mol. Its IUPAC name is 6-[3-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethyl-1H-3,1-benzoxazine-2-thione.

Molecular Properties

Compound Name6-[3-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethyl-1H-3,1-benzoxazine-2-thione
PubChem CID10383547
Molecular FormulaC17H13F4NOS
Molecular Weight355.36 g/mol
Exact Mass355.07
IUPAC Name6-[3-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethyl-1H-3,1-benzoxazine-2-thione
SMILESCC1(C)OC(=S)Nc2ccc(-c3cc(F)cc(C(F)(F)F)c3)cc21
InChIInChI=1S/C17H13F4NOS/c1-16(2)13-7-9(3-4-14(13)22-15(24)23-16)10-5-11(17(19,20)21)8-12(18)6-10/h3-8H,1-2H3,(H,22,24)
InChIKeyKWEKPTTVUMVEHM-UHFFFAOYSA-N
XLogP5.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.36
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethyl-1H-3,1-benzoxazine-2-thione?
The IUPAC name of 6-[3-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethyl-1H-3,1-benzoxazine-2-thione (CID 10383547) is 6-[3-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethyl-1H-3,1-benzoxazine-2-thione.
What is the SMILES notation for 6-[3-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethyl-1H-3,1-benzoxazine-2-thione?
The canonical SMILES for 6-[3-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethyl-1H-3,1-benzoxazine-2-thione is CC1(C)OC(=S)Nc2ccc(-c3cc(F)cc(C(F)(F)F)c3)cc21.
What is the InChIKey of 6-[3-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethyl-1H-3,1-benzoxazine-2-thione?
The InChIKey is KWEKPTTVUMVEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4NOS/c1-16(2)13-7-9(3-4-14(13)22-15(24)23-16)10-5-11(17(19,20)21)8-12(18)6-10/h3-8H,1-2H3,(H,22,24).
What are the key properties of 6-[3-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethyl-1H-3,1-benzoxazine-2-thione?
6-[3-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethyl-1H-3,1-benzoxazine-2-thione has a molecular weight of 355.36 g/mol, XLogP of 5.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethyl-1H-3,1-benzoxazine-2-thione is sourced from PubChem (CID 10383547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).