2-amino-2-[2-[3-(trifluoromethyl)-4-[6-[4-(trifluoromethyl)phenyl]hexoxy]phenyl]-6H-1,3,4-thiadiazin-5-yl]ethanol

C25H27F6N3O2S — CID 143622489

IUPAC2-amino-2-[2-[3-(trifluoromethyl)-4-[6-[4-(trifluoromethyl)phenyl]hexoxy]phenyl]-6H-1,3,4-thiadiazin-5-yl]ethanol
SMILESNC(CO)C1=NN=C(c2ccc(OCCCCCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)SC1
InChIInChI=1S/C25H27F6N3O2S/c26-24(27,28)18-9-6-16(7-10-18)5-3-1-2-4-12-36-22-11-8-17(13-19(22)25(29,30)31)23-34-33-21(15-37-23)20(32)14-35/h6-11,13,20,35H,1-5,12,14-15,32H2
InChIKeyYWMXHOQHJWUTMF-UHFFFAOYSA-N
MW547.57 g/mol
LogP6.08
Rot. Bonds11

About 2-amino-2-[2-[3-(trifluoromethyl)-4-[6-[4-(trifluoromethyl)phenyl]hexoxy]phenyl]-6H-1,3,4-thiadiazin-5-yl]ethanol

2-amino-2-[2-[3-(trifluoromethyl)-4-[6-[4-(trifluoromethyl)phenyl]hexoxy]phenyl]-6H-1,3,4-thiadiazin-5-yl]ethanol (PubChem CID 143622489) has the molecular formula C25H27F6N3O2S and a molecular weight of 547.57 g/mol. Its IUPAC name is 2-amino-2-[2-[3-(trifluoromethyl)-4-[6-[4-(trifluoromethyl)phenyl]hexoxy]phenyl]-6H-1,3,4-thiadiazin-5-yl]ethanol.

Molecular Properties

Compound Name2-amino-2-[2-[3-(trifluoromethyl)-4-[6-[4-(trifluoromethyl)phenyl]hexoxy]phenyl]-6H-1,3,4-thiadiazin-5-yl]ethanol
PubChem CID143622489
Molecular FormulaC25H27F6N3O2S
Molecular Weight547.57 g/mol
Exact Mass547.17
IUPAC Name2-amino-2-[2-[3-(trifluoromethyl)-4-[6-[4-(trifluoromethyl)phenyl]hexoxy]phenyl]-6H-1,3,4-thiadiazin-5-yl]ethanol
SMILESNC(CO)C1=NN=C(c2ccc(OCCCCCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)SC1
InChIInChI=1S/C25H27F6N3O2S/c26-24(27,28)18-9-6-16(7-10-18)5-3-1-2-4-12-36-22-11-8-17(13-19(22)25(29,30)31)23-34-33-21(15-37-23)20(32)14-35/h6-11,13,20,35H,1-5,12,14-15,32H2
InChIKeyYWMXHOQHJWUTMF-UHFFFAOYSA-N
XLogP6.08
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[3-(trifluoromethyl)-4-[6-[4-(trifluoromethyl)phenyl]hexoxy]phenyl]-6H-1,3,4-thiadiazin-5-yl]ethanol?
The IUPAC name of 2-amino-2-[2-[3-(trifluoromethyl)-4-[6-[4-(trifluoromethyl)phenyl]hexoxy]phenyl]-6H-1,3,4-thiadiazin-5-yl]ethanol (CID 143622489) is 2-amino-2-[2-[3-(trifluoromethyl)-4-[6-[4-(trifluoromethyl)phenyl]hexoxy]phenyl]-6H-1,3,4-thiadiazin-5-yl]ethanol.
What is the SMILES notation for 2-amino-2-[2-[3-(trifluoromethyl)-4-[6-[4-(trifluoromethyl)phenyl]hexoxy]phenyl]-6H-1,3,4-thiadiazin-5-yl]ethanol?
The canonical SMILES for 2-amino-2-[2-[3-(trifluoromethyl)-4-[6-[4-(trifluoromethyl)phenyl]hexoxy]phenyl]-6H-1,3,4-thiadiazin-5-yl]ethanol is NC(CO)C1=NN=C(c2ccc(OCCCCCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)SC1.
What is the InChIKey of 2-amino-2-[2-[3-(trifluoromethyl)-4-[6-[4-(trifluoromethyl)phenyl]hexoxy]phenyl]-6H-1,3,4-thiadiazin-5-yl]ethanol?
The InChIKey is YWMXHOQHJWUTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N3O2S/c26-24(27,28)18-9-6-16(7-10-18)5-3-1-2-4-12-36-22-11-8-17(13-19(22)25(29,30)31)23-34-33-21(15-37-23)20(32)14-35/h6-11,13,20,35H,1-5,12,14-15,32H2.
What are the key properties of 2-amino-2-[2-[3-(trifluoromethyl)-4-[6-[4-(trifluoromethyl)phenyl]hexoxy]phenyl]-6H-1,3,4-thiadiazin-5-yl]ethanol?
2-amino-2-[2-[3-(trifluoromethyl)-4-[6-[4-(trifluoromethyl)phenyl]hexoxy]phenyl]-6H-1,3,4-thiadiazin-5-yl]ethanol has a molecular weight of 547.57 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[3-(trifluoromethyl)-4-[6-[4-(trifluoromethyl)phenyl]hexoxy]phenyl]-6H-1,3,4-thiadiazin-5-yl]ethanol is sourced from PubChem (CID 143622489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).