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

C13H12F5N3OS — CID 143107534

IUPAC1-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol
SMILESCC(Nc1nnc(C(F)(F)F)s1)C(O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H12F5N3OS/c1-6(19-12-21-20-11(23-12)13(16,17)18)10(22)4-7-2-8(14)5-9(15)3-7/h2-3,5-6,10,22H,4H2,1H3,(H,19,21)
InChIKeyFVBHTDLFQIYSSU-UHFFFAOYSA-N
MW353.32 g/mol
LogP3.24
Rot. Bonds5

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

1-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol (PubChem CID 143107534) has the molecular formula C13H12F5N3OS and a molecular weight of 353.32 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol
PubChem CID143107534
Molecular FormulaC13H12F5N3OS
Molecular Weight353.32 g/mol
Exact Mass353.06
IUPAC Name1-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol
SMILESCC(Nc1nnc(C(F)(F)F)s1)C(O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H12F5N3OS/c1-6(19-12-21-20-11(23-12)13(16,17)18)10(22)4-7-2-8(14)5-9(15)3-7/h2-3,5-6,10,22H,4H2,1H3,(H,19,21)
InChIKeyFVBHTDLFQIYSSU-UHFFFAOYSA-N
XLogP3.24
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(3,5-Difluorophenyl)-3-(1,3,4-thiadiazol-2-ylamino)butan-2-ol
CID 143107482
1-(3,5-Difluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butan-2-ol
CID 143107600
1-[2-(3,4-Difluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 45821058
1-Cyclopropyl-2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethanol
CID 86789238
1-(4-Methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
CID 86799524
2-[[5-[(4-Fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclopentan-1-ol
CID 86805533
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 91650573
1-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 93616521
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 93616522
(1R)-1-cyclopropyl-2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethanol
CID 97878964
(1S)-1-cyclopropyl-2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethanol
CID 97878965
(1S)-1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
CID 99698089

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol?
The IUPAC name of 1-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol (CID 143107534) is 1-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol is CC(Nc1nnc(C(F)(F)F)s1)C(O)Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol?
The InChIKey is FVBHTDLFQIYSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5N3OS/c1-6(19-12-21-20-11(23-12)13(16,17)18)10(22)4-7-2-8(14)5-9(15)3-7/h2-3,5-6,10,22H,4H2,1H3,(H,19,21).
What are the key properties of 1-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol?
1-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol has a molecular weight of 353.32 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol is sourced from PubChem (CID 143107534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).