N-[(2S)-4-methoxybutan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C8H12F3N3OS — CID 99698902

IUPACN-[(2S)-4-methoxybutan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCOCC[C@H](C)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H12F3N3OS/c1-5(3-4-15-2)12-7-14-13-6(16-7)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)/t5-/m0/s1
InChIKeyROANRSDFAICNIC-YFKPBYRVSA-N
MW255.26 g/mol
LogP2.39
Rot. Bonds5

About N-[(2S)-4-methoxybutan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[(2S)-4-methoxybutan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 99698902) has the molecular formula C8H12F3N3OS and a molecular weight of 255.26 g/mol. Its IUPAC name is N-[(2S)-4-methoxybutan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(2S)-4-methoxybutan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID99698902
Molecular FormulaC8H12F3N3OS
Molecular Weight255.26 g/mol
Exact Mass255.07
IUPAC NameN-[(2S)-4-methoxybutan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCOCC[C@H](C)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H12F3N3OS/c1-5(3-4-15-2)12-7-14-13-6(16-7)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)/t5-/m0/s1
InChIKeyROANRSDFAICNIC-YFKPBYRVSA-N
XLogP2.39
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methoxybutan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(2S)-4-methoxybutan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 99698902) is N-[(2S)-4-methoxybutan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(2S)-4-methoxybutan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(2S)-4-methoxybutan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is COCC[C@H](C)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-[(2S)-4-methoxybutan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is ROANRSDFAICNIC-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12F3N3OS/c1-5(3-4-15-2)12-7-14-13-6(16-7)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)/t5-/m0/s1.
What are the key properties of N-[(2S)-4-methoxybutan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[(2S)-4-methoxybutan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 255.26 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methoxybutan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 99698902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).