2-[benzyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol

C12H12F3N3OS — CID 114450050

IUPAC2-[benzyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
SMILESOCCN(Cc1ccccc1)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)10-16-17-11(20-10)18(6-7-19)8-9-4-2-1-3-5-9/h1-5,19H,6-8H2
InChIKeyVPKSYUSRTAFJDW-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.56
Rot. Bonds5

About 2-[benzyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol

2-[benzyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol (PubChem CID 114450050) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-[benzyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[benzyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
PubChem CID114450050
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name2-[benzyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
SMILESOCCN(Cc1ccccc1)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)10-16-17-11(20-10)18(6-7-19)8-9-4-2-1-3-5-9/h1-5,19H,6-8H2
InChIKeyVPKSYUSRTAFJDW-UHFFFAOYSA-N
XLogP2.56
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-aminophenyl)methyl]-N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114450013
2-[N-benzyl-2-(trifluoromethylsulfonyl)anilino]ethanol
CID 113222214
6-[benzyl(2-hydroxyethyl)amino]pyridine-2-carbothioamide
CID 64593716
6-[benzyl(2-hydroxyethyl)amino]pyrazine-2-carboxylic acid
CID 66450502
3-[benzyl(2-hydroxyethyl)amino]-2-methylphenol
CID 141277151
2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol
CID 122176806
N-benzyl-N-(2-bromoethyl)-1,3,4-thiadiazol-2-amine
CID 80675397
5-(aminomethyl)-N-benzyl-N-ethyl-1,3,4-thiadiazol-2-amine
CID 96663376
N,N-dimethyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 130557653
2-[benzyl-(1-ethylimidazol-2-yl)amino]ethanol
CID 55039440
N-benzyl-N-(2-hydroxyethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 84557818
2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[benzyl(2-hydroxyethyl)amino]ethanol
CID 158603014

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol?
The IUPAC name of 2-[benzyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol (CID 114450050) is 2-[benzyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol.
What is the SMILES notation for 2-[benzyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol?
The canonical SMILES for 2-[benzyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol is OCCN(Cc1ccccc1)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-[benzyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol?
The InChIKey is VPKSYUSRTAFJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c13-12(14,15)10-16-17-11(20-10)18(6-7-19)8-9-4-2-1-3-5-9/h1-5,19H,6-8H2.
What are the key properties of 2-[benzyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol?
2-[benzyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol has a molecular weight of 303.31 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol is sourced from PubChem (CID 114450050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).