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

C7H7F6N3S — CID 114448675

IUPACN-(4,4,4-trifluorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)CCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H7F6N3S/c8-6(9,10)2-1-3-14-5-16-15-4(17-5)7(11,12)13/h1-3H2,(H,14,16)
InChIKeyBCDQWUKBRZUPSE-UHFFFAOYSA-N
MW279.21 g/mol
LogP3.31
Rot. Bonds4

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

N-(4,4,4-trifluorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114448675) has the molecular formula C7H7F6N3S and a molecular weight of 279.21 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114448675
Molecular FormulaC7H7F6N3S
Molecular Weight279.21 g/mol
Exact Mass279.03
IUPAC NameN-(4,4,4-trifluorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)CCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H7F6N3S/c8-6(9,10)2-1-3-14-5-16-15-4(17-5)7(11,12)13/h1-3H2,(H,14,16)
InChIKeyBCDQWUKBRZUPSE-UHFFFAOYSA-N
XLogP3.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4,4,4-trifluorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114448675) is N-(4,4,4-trifluorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4,4,4-trifluorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4,4,4-trifluorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)CCCNc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-(4,4,4-trifluorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is BCDQWUKBRZUPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F6N3S/c8-6(9,10)2-1-3-14-5-16-15-4(17-5)7(11,12)13/h1-3H2,(H,14,16).
What are the key properties of N-(4,4,4-trifluorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(4,4,4-trifluorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 279.21 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114448675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).