[2-imino-6-(trifluoromethoxy)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-yl]methanol;hydrochloride

C12H12ClF3N2O2S — CID 22735300

IUPAC[2-imino-6-(trifluoromethoxy)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-yl]methanol;hydrochloride
SMILESCl.[H]/N=c1\sc2cc(OC(F)(F)F)cc3c2n1C(CO)CC3
InChIInChI=1S/C12H11F3N2O2S.ClH/c13-12(14,15)19-8-3-6-1-2-7(5-18)17-10(6)9(4-8)20-11(17)16;/h3-4,7,16,18H,1-2,5H2;1H/b16-11-;
InChIKeyMHUJVKQDQKEKBY-MWVRIADDSA-N
MW340.75 g/mol
LogP2.98
Rot. Bonds2

About [2-imino-6-(trifluoromethoxy)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-yl]methanol;hydrochloride

[2-imino-6-(trifluoromethoxy)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-yl]methanol;hydrochloride (PubChem CID 22735300) has the molecular formula C12H12ClF3N2O2S and a molecular weight of 340.75 g/mol. Its IUPAC name is [2-imino-6-(trifluoromethoxy)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[2-imino-6-(trifluoromethoxy)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-yl]methanol;hydrochloride
PubChem CID22735300
Molecular FormulaC12H12ClF3N2O2S
Molecular Weight340.75 g/mol
Exact Mass340.03
IUPAC Name[2-imino-6-(trifluoromethoxy)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-yl]methanol;hydrochloride
SMILESCl.[H]/N=c1\sc2cc(OC(F)(F)F)cc3c2n1C(CO)CC3
InChIInChI=1S/C12H11F3N2O2S.ClH/c13-12(14,15)19-8-3-6-1-2-7(5-18)17-10(6)9(4-8)20-11(17)16;/h3-4,7,16,18H,1-2,5H2;1H/b16-11-;
InChIKeyMHUJVKQDQKEKBY-MWVRIADDSA-N
XLogP2.98
TPSA58.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.75
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-imino-6-(trifluoromethoxy)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-yl]methanol;hydrochloride?
The IUPAC name of [2-imino-6-(trifluoromethoxy)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-yl]methanol;hydrochloride (CID 22735300) is [2-imino-6-(trifluoromethoxy)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-yl]methanol;hydrochloride.
What is the SMILES notation for [2-imino-6-(trifluoromethoxy)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-yl]methanol;hydrochloride?
The canonical SMILES for [2-imino-6-(trifluoromethoxy)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-yl]methanol;hydrochloride is Cl.[H]/N=c1\sc2cc(OC(F)(F)F)cc3c2n1C(CO)CC3.
What is the InChIKey of [2-imino-6-(trifluoromethoxy)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-yl]methanol;hydrochloride?
The InChIKey is MHUJVKQDQKEKBY-MWVRIADDSA-N. The full InChI is InChI=1S/C12H11F3N2O2S.ClH/c13-12(14,15)19-8-3-6-1-2-7(5-18)17-10(6)9(4-8)20-11(17)16;/h3-4,7,16,18H,1-2,5H2;1H/b16-11-;.
What are the key properties of [2-imino-6-(trifluoromethoxy)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-yl]methanol;hydrochloride?
[2-imino-6-(trifluoromethoxy)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-yl]methanol;hydrochloride has a molecular weight of 340.75 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-imino-6-(trifluoromethoxy)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-yl]methanol;hydrochloride is sourced from PubChem (CID 22735300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).