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

C12H18F3N3S — CID 104622898

IUPAC1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCCC(N)c1nnc(C2CCCCC2C(F)(F)F)s1
InChIInChI=1S/C12H18F3N3S/c1-2-9(16)11-18-17-10(19-11)7-5-3-4-6-8(7)12(13,14)15/h7-9H,2-6,16H2,1H3
InChIKeyBNJRQVYKPXMGBN-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.78
Rot. Bonds3

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

1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 104622898) has the molecular formula C12H18F3N3S and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID104622898
Molecular FormulaC12H18F3N3S
Molecular Weight293.36 g/mol
Exact Mass293.12
IUPAC Name1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCCC(N)c1nnc(C2CCCCC2C(F)(F)F)s1
InChIInChI=1S/C12H18F3N3S/c1-2-9(16)11-18-17-10(19-11)7-5-3-4-6-8(7)12(13,14)15/h7-9H,2-6,16H2,1H3
InChIKeyBNJRQVYKPXMGBN-UHFFFAOYSA-N
XLogP3.78
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.78
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]propan-1-amine?
The IUPAC name of 1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 104622898) is 1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for 1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]propan-1-amine is CCC(N)c1nnc(C2CCCCC2C(F)(F)F)s1.
What is the InChIKey of 1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is BNJRQVYKPXMGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3S/c1-2-9(16)11-18-17-10(19-11)7-5-3-4-6-8(7)12(13,14)15/h7-9H,2-6,16H2,1H3.
What are the key properties of 1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]propan-1-amine?
1-[5-[2-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 293.36 g/mol, XLogP of 3.78, 3 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]propan-1-amine is sourced from PubChem (CID 104622898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).