N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C9H12F3N3OS — CID 114448389

IUPACN-(oxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCC2CCCCO2)s1
InChIInChI=1S/C9H12F3N3OS/c10-9(11,12)7-14-15-8(17-7)13-5-6-3-1-2-4-16-6/h6H,1-5H2,(H,13,15)
InChIKeyXTNCLHZMNHZEGL-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.54
Rot. Bonds3

About N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114448389) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(oxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114448389
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC NameN-(oxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCC2CCCCO2)s1
InChIInChI=1S/C9H12F3N3OS/c10-9(11,12)7-14-15-8(17-7)13-5-6-3-1-2-4-16-6/h6H,1-5H2,(H,13,15)
InChIKeyXTNCLHZMNHZEGL-UHFFFAOYSA-N
XLogP2.54
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,4-dioxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448322
5-methyl-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 64915572
N-[(1,1-dioxothiolan-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448757
N-(oxolan-2-ylmethyl)thiatriazol-5-amine
CID 86210692
4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 61229201
5-[[(2R)-oxolan-2-yl]methylamino]-3H-1,3,4-thiadiazole-2-thione
CID 7131289
5-[[(2R)-oxan-2-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 51923364
4-methyl-N-(oxan-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 79146165
N-(2-methylcyclohexyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448075
5-(aminomethyl)-N-(oxan-2-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 106969861
(3R)-3-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one
CID 95145854
methyl 2-(oxan-2-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 80571068

Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114448389) is N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc(NCC2CCCCO2)s1.
What is the InChIKey of N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is XTNCLHZMNHZEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3OS/c10-9(11,12)7-14-15-8(17-7)13-5-6-3-1-2-4-16-6/h6H,1-5H2,(H,13,15).
What are the key properties of N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 267.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114448389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).