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

C12H11BrF3N3OS — CID 166235557

IUPAC1-(2-bromophenyl)-2-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
SMILESCN(CC(O)c1ccccc1Br)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H11BrF3N3OS/c1-19(11-18-17-10(21-11)12(14,15)16)6-9(20)7-4-2-3-5-8(7)13/h2-5,9,20H,6H2,1H3
InChIKeyZYKAWXAPBLXRJC-UHFFFAOYSA-N
MW382.21 g/mol
LogP3.49
Rot. Bonds4

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

1-(2-bromophenyl)-2-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol (PubChem CID 166235557) has the molecular formula C12H11BrF3N3OS and a molecular weight of 382.21 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
PubChem CID166235557
Molecular FormulaC12H11BrF3N3OS
Molecular Weight382.21 g/mol
Exact Mass380.98
IUPAC Name1-(2-bromophenyl)-2-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
SMILESCN(CC(O)c1ccccc1Br)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H11BrF3N3OS/c1-19(11-18-17-10(21-11)12(14,15)16)6-9(20)7-4-2-3-5-8(7)13/h2-5,9,20H,6H2,1H3
InChIKeyZYKAWXAPBLXRJC-UHFFFAOYSA-N
XLogP3.49
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N',2-trimethyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
CID 106918204
3-methoxy-1-N-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 114450387
(1R)-1-(2-bromophenyl)-2-(trifluoromethoxy)ethanol
CID 95240913
N,N-dimethyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 130557653
1-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]propan-2-ol
CID 64622447
1-(2-bromophenyl)-3,3,4,4,5,5,5-heptafluoropentan-1-ol
CID 156765992
2-[benzyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
CID 114450050
1-(2-bromophenyl)-3-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]propan-1-ol
CID 62623839
1-(2-bromophenyl)-3-[2,2-dimethylpropyl(methyl)amino]propan-1-ol
CID 62624752
1-(2-bromophenyl)-3-[methyl(1-thiophen-2-ylethyl)amino]propan-1-ol
CID 62625441
1-(2-bromo-N-methylanilino)propan-2-ol
CID 82117993
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 25022336

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol?
The IUPAC name of 1-(2-bromophenyl)-2-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol (CID 166235557) is 1-(2-bromophenyl)-2-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol.
What is the SMILES notation for 1-(2-bromophenyl)-2-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol?
The canonical SMILES for 1-(2-bromophenyl)-2-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol is CN(CC(O)c1ccccc1Br)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-(2-bromophenyl)-2-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol?
The InChIKey is ZYKAWXAPBLXRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3OS/c1-19(11-18-17-10(21-11)12(14,15)16)6-9(20)7-4-2-3-5-8(7)13/h2-5,9,20H,6H2,1H3.
What are the key properties of 1-(2-bromophenyl)-2-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol?
1-(2-bromophenyl)-2-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol has a molecular weight of 382.21 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol is sourced from PubChem (CID 166235557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).