2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,4-diamine

C9H15F3N4S — CID 106142398

IUPAC2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,4-diamine
SMILESCC(C)(CCN)CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H15F3N4S/c1-8(2,3-4-13)5-14-7-16-15-6(17-7)9(10,11)12/h3-5,13H2,1-2H3,(H,14,16)
InChIKeyPQHJMTSGEYZPKL-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.34
Rot. Bonds5

About 2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,4-diamine

2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,4-diamine (PubChem CID 106142398) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,4-diamine.

Molecular Properties

Compound Name2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,4-diamine
PubChem CID106142398
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC Name2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,4-diamine
SMILESCC(C)(CCN)CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H15F3N4S/c1-8(2,3-4-13)5-14-7-16-15-6(17-7)9(10,11)12/h3-5,13H2,1-2H3,(H,14,16)
InChIKeyPQHJMTSGEYZPKL-UHFFFAOYSA-N
XLogP2.34
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-Methyl-1,3,4-thiadiazol-2-YL)-N-neopentylamine
CID 2798093
2-N,2-N,2-trimethyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 86800409
N-ethyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 13229757
N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
CID 20567422
N-hexyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 21544995
N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 21545013
N-butyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 21545056
N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine
CID 59230097
5-[2-Methyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3,4-thiadiazol-2-amine
CID 68834224
N-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 82105764
N-(3-methylpentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 89630345
5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 65209098

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,4-diamine?
The IUPAC name of 2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,4-diamine (CID 106142398) is 2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,4-diamine.
What is the SMILES notation for 2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,4-diamine?
The canonical SMILES for 2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,4-diamine is CC(C)(CCN)CNc1nnc(C(F)(F)F)s1.
What is the InChIKey of 2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,4-diamine?
The InChIKey is PQHJMTSGEYZPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c1-8(2,3-4-13)5-14-7-16-15-6(17-7)9(10,11)12/h3-5,13H2,1-2H3,(H,14,16).
What are the key properties of 2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,4-diamine?
2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,4-diamine has a molecular weight of 268.31 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,4-diamine is sourced from PubChem (CID 106142398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).