1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamine

C11H16F3N3S — CID 104622897

IUPAC1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamine
SMILESCC(N)c1nnc(C2CCCCC2C(F)(F)F)s1
InChIInChI=1S/C11H16F3N3S/c1-6(15)9-16-17-10(18-9)7-4-2-3-5-8(7)11(12,13)14/h6-8H,2-5,15H2,1H3
InChIKeyNBKGFORLZWDHME-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.39
Rot. Bonds2

About 1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamine

1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamine (PubChem CID 104622897) has the molecular formula C11H16F3N3S and a molecular weight of 279.33 g/mol. Its IUPAC name is 1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamine
PubChem CID104622897
Molecular FormulaC11H16F3N3S
Molecular Weight279.33 g/mol
Exact Mass279.10
IUPAC Name1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamine
SMILESCC(N)c1nnc(C2CCCCC2C(F)(F)F)s1
InChIInChI=1S/C11H16F3N3S/c1-6(15)9-16-17-10(18-9)7-4-2-3-5-8(7)11(12,13)14/h6-8H,2-5,15H2,1H3
InChIKeyNBKGFORLZWDHME-UHFFFAOYSA-N
XLogP3.39
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamine?
The IUPAC name of 1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamine (CID 104622897) is 1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamine.
What is the SMILES notation for 1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamine?
The canonical SMILES for 1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamine is CC(N)c1nnc(C2CCCCC2C(F)(F)F)s1.
What is the InChIKey of 1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamine?
The InChIKey is NBKGFORLZWDHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3S/c1-6(15)9-16-17-10(18-9)7-4-2-3-5-8(7)11(12,13)14/h6-8H,2-5,15H2,1H3.
What are the key properties of 1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamine?
1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamine has a molecular weight of 279.33 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]ethanamine is sourced from PubChem (CID 104622897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).