N-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C11H9F4N3S — CID 114448109

IUPACN-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(Nc1nnc(C(F)(F)F)s1)c1cccc(F)c1
InChIInChI=1S/C11H9F4N3S/c1-6(7-3-2-4-8(12)5-7)16-10-18-17-9(19-10)11(13,14)15/h2-6H,1H3,(H,16,18)
InChIKeyNXHZMQDAOCAPAS-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.87
Rot. Bonds3

About N-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114448109) has the molecular formula C11H9F4N3S and a molecular weight of 291.27 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114448109
Molecular FormulaC11H9F4N3S
Molecular Weight291.27 g/mol
Exact Mass291.05
IUPAC NameN-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(Nc1nnc(C(F)(F)F)s1)c1cccc(F)c1
InChIInChI=1S/C11H9F4N3S/c1-6(7-3-2-4-8(12)5-7)16-10-18-17-9(19-10)11(13,14)15/h2-6H,1H3,(H,16,18)
InChIKeyNXHZMQDAOCAPAS-UHFFFAOYSA-N
XLogP3.87
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114450019
5-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-amine
CID 107647887
N-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)pyridin-2-amine
CID 60631349
N-[1-(3,5-difluorophenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 107648217
N-[1-(3-fluorophenyl)ethyl]-6-methoxy-1,3-benzothiazol-2-amine
CID 79516719
N-[1-(3-fluorophenyl)ethyl]-2-methyl-5-(trifluoromethyl)aniline
CID 66479729
N-(1-cyclobutylethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448787
3,4-dichloro-N-[1-(3-fluorophenyl)ethyl]aniline
CID 43096359
N-[1-(3-chlorophenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64982748
3-bromo-N-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)aniline
CID 65491388
5-bromo-N-[1-(4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 64624917
2,6-dibromo-N-[1-(3-fluorophenyl)ethyl]-4-methylaniline
CID 43126159

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114448109) is N-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CC(Nc1nnc(C(F)(F)F)s1)c1cccc(F)c1.
What is the InChIKey of N-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is NXHZMQDAOCAPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N3S/c1-6(7-3-2-4-8(12)5-7)16-10-18-17-9(19-10)11(13,14)15/h2-6H,1H3,(H,16,18).
What are the key properties of N-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 291.27 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114448109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).