tert-butyl 10-(trifluoromethyl)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate

C16H21F3N2O2S — CID 171786855

IUPACtert-butyl 10-(trifluoromethyl)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2c3sccc3CCN2C(C(F)(F)F)C1
InChIInChI=1S/C16H21F3N2O2S/c1-15(2,3)23-14(22)20-8-11-13-10(5-7-24-13)4-6-21(11)12(9-20)16(17,18)19/h5,7,11-12H,4,6,8-9H2,1-3H3
InChIKeyHXAJGKIHPFMZLZ-UHFFFAOYSA-N
MW362.42 g/mol
LogP3.83
Rot. Bonds

About tert-butyl 10-(trifluoromethyl)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate

tert-butyl 10-(trifluoromethyl)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate (PubChem CID 171786855) has the molecular formula C16H21F3N2O2S and a molecular weight of 362.42 g/mol. Its IUPAC name is tert-butyl 10-(trifluoromethyl)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-(trifluoromethyl)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate
PubChem CID171786855
Molecular FormulaC16H21F3N2O2S
Molecular Weight362.42 g/mol
Exact Mass362.13
IUPAC Nametert-butyl 10-(trifluoromethyl)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2c3sccc3CCN2C(C(F)(F)F)C1
InChIInChI=1S/C16H21F3N2O2S/c1-15(2,3)23-14(22)20-8-11-13-10(5-7-24-13)4-6-21(11)12(9-20)16(17,18)19/h5,7,11-12H,4,6,8-9H2,1-3H3
InChIKeyHXAJGKIHPFMZLZ-UHFFFAOYSA-N
XLogP3.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-(trifluoromethyl)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate?
The IUPAC name of tert-butyl 10-(trifluoromethyl)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate (CID 171786855) is tert-butyl 10-(trifluoromethyl)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate.
What is the SMILES notation for tert-butyl 10-(trifluoromethyl)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate?
The canonical SMILES for tert-butyl 10-(trifluoromethyl)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate is CC(C)(C)OC(=O)N1CC2c3sccc3CCN2C(C(F)(F)F)C1.
What is the InChIKey of tert-butyl 10-(trifluoromethyl)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate?
The InChIKey is HXAJGKIHPFMZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2S/c1-15(2,3)23-14(22)20-8-11-13-10(5-7-24-13)4-6-21(11)12(9-20)16(17,18)19/h5,7,11-12H,4,6,8-9H2,1-3H3.
What are the key properties of tert-butyl 10-(trifluoromethyl)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate?
tert-butyl 10-(trifluoromethyl)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate has a molecular weight of 362.42 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-(trifluoromethyl)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate is sourced from PubChem (CID 171786855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).