5-[1-[3-(trifluoromethyl)phenyl]propyl]-1,3,4-thiadiazol-2-amine

C12H12F3N3S — CID 21403434

IUPAC5-[1-[3-(trifluoromethyl)phenyl]propyl]-1,3,4-thiadiazol-2-amine
SMILESCCC(c1cccc(C(F)(F)F)c1)c1nnc(N)s1
InChIInChI=1S/C12H12F3N3S/c1-2-9(10-17-18-11(16)19-10)7-4-3-5-8(6-7)12(13,14)15/h3-6,9H,2H2,1H3,(H2,16,18)
InChIKeyRLQBZDGTZVRTEJ-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.68
Rot. Bonds3

About 5-[1-[3-(trifluoromethyl)phenyl]propyl]-1,3,4-thiadiazol-2-amine

5-[1-[3-(trifluoromethyl)phenyl]propyl]-1,3,4-thiadiazol-2-amine (PubChem CID 21403434) has the molecular formula C12H12F3N3S and a molecular weight of 287.31 g/mol. Its IUPAC name is 5-[1-[3-(trifluoromethyl)phenyl]propyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[1-[3-(trifluoromethyl)phenyl]propyl]-1,3,4-thiadiazol-2-amine
PubChem CID21403434
Molecular FormulaC12H12F3N3S
Molecular Weight287.31 g/mol
Exact Mass287.07
IUPAC Name5-[1-[3-(trifluoromethyl)phenyl]propyl]-1,3,4-thiadiazol-2-amine
SMILESCCC(c1cccc(C(F)(F)F)c1)c1nnc(N)s1
InChIInChI=1S/C12H12F3N3S/c1-2-9(10-17-18-11(16)19-10)7-4-3-5-8(6-7)12(13,14)15/h3-6,9H,2H2,1H3,(H2,16,18)
InChIKeyRLQBZDGTZVRTEJ-UHFFFAOYSA-N
XLogP3.68
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1S)-1-phenylpropyl]-1,3,4-thiadiazol-2-amine
CID 744071
2-[1-[3-(trifluoromethyl)phenyl]propyl]-1H-pyrrole
CID 90932009
1-tert-butyl-3-[1-(3-tert-butylphenyl)propyl]benzene
CID 101326642
3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 57455752
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
2-amino-1-[3-(trifluoromethyl)phenyl]ethanol
CID 30514
3-amino-1-[3-(trifluoromethyl)phenyl]pentan-1-ol
CID 81463154
1-[(R)-bromo(phenyl)methyl]-3-(trifluoromethyl)benzene
CID 124554901
2-[3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 20546638
5-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-amine
CID 107647887
methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate
CID 66096264
(1S)-1-[3-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171226375

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(trifluoromethyl)phenyl]propyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[1-[3-(trifluoromethyl)phenyl]propyl]-1,3,4-thiadiazol-2-amine (CID 21403434) is 5-[1-[3-(trifluoromethyl)phenyl]propyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[1-[3-(trifluoromethyl)phenyl]propyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[1-[3-(trifluoromethyl)phenyl]propyl]-1,3,4-thiadiazol-2-amine is CCC(c1cccc(C(F)(F)F)c1)c1nnc(N)s1.
What is the InChIKey of 5-[1-[3-(trifluoromethyl)phenyl]propyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is RLQBZDGTZVRTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S/c1-2-9(10-17-18-11(16)19-10)7-4-3-5-8(6-7)12(13,14)15/h3-6,9H,2H2,1H3,(H2,16,18).
What are the key properties of 5-[1-[3-(trifluoromethyl)phenyl]propyl]-1,3,4-thiadiazol-2-amine?
5-[1-[3-(trifluoromethyl)phenyl]propyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 287.31 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-(trifluoromethyl)phenyl]propyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 21403434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).