8-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]sulfonyl-2,3-dihydro-1,4-benzoxazine

C16H19F4NO3S — CID 154744624

IUPAC8-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCC1CN(S(=O)(=O)C2CCC(C(F)(F)F)CC2)c2cccc(F)c2O1
InChIInChI=1S/C16H19F4NO3S/c1-10-9-21(14-4-2-3-13(17)15(14)24-10)25(22,23)12-7-5-11(6-8-12)16(18,19)20/h2-4,10-12H,5-9H2,1H3
InChIKeyVAPPUPUZGOWAGJ-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.86
Rot. Bonds2

About 8-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]sulfonyl-2,3-dihydro-1,4-benzoxazine

8-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 154744624) has the molecular formula C16H19F4NO3S and a molecular weight of 381.39 g/mol. Its IUPAC name is 8-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name8-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID154744624
Molecular FormulaC16H19F4NO3S
Molecular Weight381.39 g/mol
Exact Mass381.10
IUPAC Name8-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESCC1CN(S(=O)(=O)C2CCC(C(F)(F)F)CC2)c2cccc(F)c2O1
InChIInChI=1S/C16H19F4NO3S/c1-10-9-21(14-4-2-3-13(17)15(14)24-10)25(22,23)12-7-5-11(6-8-12)16(18,19)20/h2-4,10-12H,5-9H2,1H3
InChIKeyVAPPUPUZGOWAGJ-UHFFFAOYSA-N
XLogP3.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 8-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 154744624) is 8-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 8-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 8-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is CC1CN(S(=O)(=O)C2CCC(C(F)(F)F)CC2)c2cccc(F)c2O1.
What is the InChIKey of 8-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is VAPPUPUZGOWAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4NO3S/c1-10-9-21(14-4-2-3-13(17)15(14)24-10)25(22,23)12-7-5-11(6-8-12)16(18,19)20/h2-4,10-12H,5-9H2,1H3.
What are the key properties of 8-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?
8-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 381.39 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-methyl-4-[4-(trifluoromethyl)cyclohexyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 154744624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).