N-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C9H4ClF4N3S — CID 2729976

IUPACN-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(Nc2nnc(C(F)(F)F)s2)cc1Cl
InChIInChI=1S/C9H4ClF4N3S/c10-5-3-4(1-2-6(5)11)15-8-17-16-7(18-8)9(12,13)14/h1-3H,(H,15,17)
InChIKeyVLCLVWUAZTVFBV-UHFFFAOYSA-N
MW297.66 g/mol
LogP4.09
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 2729976) has the molecular formula C9H4ClF4N3S and a molecular weight of 297.66 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID2729976
Molecular FormulaC9H4ClF4N3S
Molecular Weight297.66 g/mol
Exact Mass296.98
IUPAC NameN-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(Nc2nnc(C(F)(F)F)s2)cc1Cl
InChIInChI=1S/C9H4ClF4N3S/c10-5-3-4(1-2-6(5)11)15-8-17-16-7(18-8)9(12,13)14/h1-3H,(H,15,17)
InChIKeyVLCLVWUAZTVFBV-UHFFFAOYSA-N
XLogP4.09
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.66
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 2729976) is N-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is Fc1ccc(Nc2nnc(C(F)(F)F)s2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is VLCLVWUAZTVFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF4N3S/c10-5-3-4(1-2-6(5)11)15-8-17-16-7(18-8)9(12,13)14/h1-3H,(H,15,17).
What are the key properties of N-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 297.66 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2729976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).