2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazinane-4-carboxylic acid

C12H11F4NO2S — CID 115350952

IUPAC2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazinane-4-carboxylic acid
SMILESO=C(O)C1CCSC(c2cc(F)cc(C(F)(F)F)c2)N1
InChIInChI=1S/C12H11F4NO2S/c13-8-4-6(3-7(5-8)12(14,15)16)10-17-9(11(18)19)1-2-20-10/h3-5,9-10,17H,1-2H2,(H,18,19)
InChIKeyKPIOBYUMGMUIBG-UHFFFAOYSA-N
MW309.28 g/mol
LogP3.02
Rot. Bonds2

About 2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazinane-4-carboxylic acid

2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazinane-4-carboxylic acid (PubChem CID 115350952) has the molecular formula C12H11F4NO2S and a molecular weight of 309.28 g/mol. Its IUPAC name is 2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazinane-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazinane-4-carboxylic acid
PubChem CID115350952
Molecular FormulaC12H11F4NO2S
Molecular Weight309.28 g/mol
Exact Mass309.04
IUPAC Name2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazinane-4-carboxylic acid
SMILESO=C(O)C1CCSC(c2cc(F)cc(C(F)(F)F)c2)N1
InChIInChI=1S/C12H11F4NO2S/c13-8-4-6(3-7(5-8)12(14,15)16)10-17-9(11(18)19)1-2-20-10/h3-5,9-10,17H,1-2H2,(H,18,19)
InChIKeyKPIOBYUMGMUIBG-UHFFFAOYSA-N
XLogP3.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazinane-4-carboxylic acid?
The IUPAC name of 2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazinane-4-carboxylic acid (CID 115350952) is 2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazinane-4-carboxylic acid.
What is the SMILES notation for 2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazinane-4-carboxylic acid?
The canonical SMILES for 2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazinane-4-carboxylic acid is O=C(O)C1CCSC(c2cc(F)cc(C(F)(F)F)c2)N1.
What is the InChIKey of 2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazinane-4-carboxylic acid?
The InChIKey is KPIOBYUMGMUIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO2S/c13-8-4-6(3-7(5-8)12(14,15)16)10-17-9(11(18)19)1-2-20-10/h3-5,9-10,17H,1-2H2,(H,18,19).
What are the key properties of 2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazinane-4-carboxylic acid?
2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazinane-4-carboxylic acid has a molecular weight of 309.28 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazinane-4-carboxylic acid is sourced from PubChem (CID 115350952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).