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

C9H14F3N3OS — CID 106144393

IUPAC3,3-dimethyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol
SMILESCC(C)(CCO)CNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H14F3N3OS/c1-8(2,3-4-16)5-13-7-14-6(15-17-7)9(10,11)12/h16H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyVPEKRSGCUVQLCV-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.38
Rot. Bonds5

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

3,3-dimethyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol (PubChem CID 106144393) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 3,3-dimethyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol.

Molecular Properties

Compound Name3,3-dimethyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol
PubChem CID106144393
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Name3,3-dimethyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol
SMILESCC(C)(CCO)CNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H14F3N3OS/c1-8(2,3-4-16)5-13-7-14-6(15-17-7)9(10,11)12/h16H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyVPEKRSGCUVQLCV-UHFFFAOYSA-N
XLogP2.38
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-3,3-dimethyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol
CID 124738378
2,2-Difluoro-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propan-1-ol
CID 104858477
2,2-Difluoro-3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propan-1-ol
CID 104858511
3-[(3-Ethyl-1,2,4-thiadiazol-5-yl)amino]-2,2-difluoropropan-1-ol
CID 104858586
3-[(3-Cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-2,2-difluoropropan-1-ol
CID 104858587
3-[(3-Tert-butyl-1,2,4-thiadiazol-5-yl)amino]-1,1-difluoropropan-2-ol
CID 104952794
3-[(3-Tert-butyl-1,2,4-thiadiazol-5-yl)amino]-2,2-difluoropropan-1-ol
CID 104952840
N-(4-methoxy-2,2-dimethylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 105896951
N-[(4-methyloxan-4-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 105897481
3-[[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]hexan-1-ol
CID 106115687
5-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentan-2-ol
CID 106128464
2-Methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentan-1-ol
CID 106158371

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol?
The IUPAC name of 3,3-dimethyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol (CID 106144393) is 3,3-dimethyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol.
What is the SMILES notation for 3,3-dimethyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol?
The canonical SMILES for 3,3-dimethyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol is CC(C)(CCO)CNc1nc(C(F)(F)F)ns1.
What is the InChIKey of 3,3-dimethyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol?
The InChIKey is VPEKRSGCUVQLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-8(2,3-4-16)5-13-7-14-6(15-17-7)9(10,11)12/h16H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of 3,3-dimethyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol?
3,3-dimethyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol has a molecular weight of 269.29 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butan-1-ol is sourced from PubChem (CID 106144393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).