N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine

C10H7F4N3S — CID 86782852

IUPACN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(CNc2nncs2)c(C(F)(F)F)c1
InChIInChI=1S/C10H7F4N3S/c11-7-2-1-6(8(3-7)10(12,13)14)4-15-9-17-16-5-18-9/h1-3,5H,4H2,(H,15,17)
InChIKeyUSNYTBQJWWPAMA-UHFFFAOYSA-N
MW277.25 g/mol
LogP3.31
Rot. Bonds3

About N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 86782852) has the molecular formula C10H7F4N3S and a molecular weight of 277.25 g/mol. Its IUPAC name is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID86782852
Molecular FormulaC10H7F4N3S
Molecular Weight277.25 g/mol
Exact Mass277.03
IUPAC NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(CNc2nncs2)c(C(F)(F)F)c1
InChIInChI=1S/C10H7F4N3S/c11-7-2-1-6(8(3-7)10(12,13)14)4-15-9-17-16-5-18-9/h1-3,5H,4H2,(H,15,17)
InChIKeyUSNYTBQJWWPAMA-UHFFFAOYSA-N
XLogP3.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-difluorophenyl)-N,N'-bis(1,3,4-thiadiazol-2-yl)methanediamine
CID 356527
N-[(4-chloro-3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 84597226
5-Benzylamino-1,3,4-thiadiazol
CID 13514297
1-(3-fluorophenyl)-N,N'-bis(1,3,4-thiadiazol-2-yl)methanediamine
CID 343599
1-(4-fluorophenyl)-N,N'-bis(1,3,4-thiadiazol-2-yl)methanediamine
CID 343600
1,4-Thiadiazole-2-amine, (2,5-difluorophenyl)methylenebis-
CID 356654
1-(2-fluorophenyl)-N,N'-bis(1,3,4-thiadiazol-2-yl)methanediamine
CID 341771
N,N'-bis(1,3,4-thiadiazol-2-yl)-1-[4-(trifluoromethyl)phenyl]methanediamine
CID 353847
N,N'-bis(1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]methanediamine
CID 353853
1-(3,4-difluorophenyl)-N,N'-bis(1,3,4-thiadiazol-2-yl)methanediamine
CID 355765
1-(2,4-difluorophenyl)-N,N'-bis(1,3,4-thiadiazol-2-yl)methanediamine
CID 356525
N,N'-bis(1,3,4-thiadiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]methanediamine
CID 356536

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine (CID 86782852) is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine is Fc1ccc(CNc2nncs2)c(C(F)(F)F)c1.
What is the InChIKey of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is USNYTBQJWWPAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4N3S/c11-7-2-1-6(8(3-7)10(12,13)14)4-15-9-17-16-5-18-9/h1-3,5H,4H2,(H,15,17).
What are the key properties of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine?
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 277.25 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 86782852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).