(3R)-3-methyl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol

C8H12F3N3OS — CID 99700531

IUPAC(3R)-3-methyl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol
SMILESC[C@H](CCO)CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H12F3N3OS/c1-5(2-3-15)4-12-7-14-13-6(16-7)8(9,10)11/h5,15H,2-4H2,1H3,(H,12,14)/t5-/m1/s1
InChIKeyFPMLDTHWVBQESN-RXMQYKEDSA-N
MW255.26 g/mol
LogP1.99
Rot. Bonds5

About (3R)-3-methyl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol

(3R)-3-methyl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol (PubChem CID 99700531) has the molecular formula C8H12F3N3OS and a molecular weight of 255.26 g/mol. Its IUPAC name is (3R)-3-methyl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(3R)-3-methyl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol
PubChem CID99700531
Molecular FormulaC8H12F3N3OS
Molecular Weight255.26 g/mol
Exact Mass255.07
IUPAC Name(3R)-3-methyl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol
SMILESC[C@H](CCO)CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H12F3N3OS/c1-5(2-3-15)4-12-7-14-13-6(16-7)8(9,10)11/h5,15H,2-4H2,1H3,(H,12,14)/t5-/m1/s1
InChIKeyFPMLDTHWVBQESN-RXMQYKEDSA-N
XLogP1.99
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-methyl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol with MolForge

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Related Compounds

N-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448606
4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol
CID 104924469
3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]butanoic acid
CID 114449398
3-ethyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,2-diamine
CID 114168634
3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol
CID 114449780
N',N'-di(propan-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine
CID 114448079
1-(1-hydroxypentan-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 111452884
2-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol
CID 114448469
N-[(1-propan-2-ylcyclopropyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104924706
N'-methyl-N'-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine
CID 114448473
5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanamide
CID 106238655
4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanoic acid
CID 114449379

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol?
The IUPAC name of (3R)-3-methyl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol (CID 99700531) is (3R)-3-methyl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol.
What is the SMILES notation for (3R)-3-methyl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol?
The canonical SMILES for (3R)-3-methyl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol is C[C@H](CCO)CNc1nnc(C(F)(F)F)s1.
What is the InChIKey of (3R)-3-methyl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol?
The InChIKey is FPMLDTHWVBQESN-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H12F3N3OS/c1-5(2-3-15)4-12-7-14-13-6(16-7)8(9,10)11/h5,15H,2-4H2,1H3,(H,12,14)/t5-/m1/s1.
What are the key properties of (3R)-3-methyl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol?
(3R)-3-methyl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol has a molecular weight of 255.26 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol is sourced from PubChem (CID 99700531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).