5-(2-chloroethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine

C11H8ClF4N3O — CID 106957638

IUPAC5-(2-chloroethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESFc1ccc(C(F)(F)F)cc1Nc1nnc(CCCl)o1
InChIInChI=1S/C11H8ClF4N3O/c12-4-3-9-18-19-10(20-9)17-8-5-6(11(14,15)16)1-2-7(8)13/h1-2,5H,3-4H2,(H,17,19)
InChIKeyRXPSZHKCLGPJIP-UHFFFAOYSA-N
MW309.65 g/mol
LogP3.75
Rot. Bonds4

About 5-(2-chloroethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine

5-(2-chloroethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106957638) has the molecular formula C11H8ClF4N3O and a molecular weight of 309.65 g/mol. Its IUPAC name is 5-(2-chloroethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(2-chloroethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
PubChem CID106957638
Molecular FormulaC11H8ClF4N3O
Molecular Weight309.65 g/mol
Exact Mass309.03
IUPAC Name5-(2-chloroethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESFc1ccc(C(F)(F)F)cc1Nc1nnc(CCCl)o1
InChIInChI=1S/C11H8ClF4N3O/c12-4-3-9-18-19-10(20-9)17-8-5-6(11(14,15)16)1-2-7(8)13/h1-2,5H,3-4H2,(H,17,19)
InChIKeyRXPSZHKCLGPJIP-UHFFFAOYSA-N
XLogP3.75
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.65
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-2-fluorophenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956705
5-(2-chloroethyl)-N-(2-chlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106956442
5-(2-aminoethyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
CID 106966399
N-(2-bromophenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956430
N-(4-bromo-2-chlorophenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956559
5-(2-chloroethyl)-N-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106959162
5-[(tert-butylamino)methyl]-N-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-amine
CID 106968953
2-(2-chloroethyl)-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 43513245
5-(2-aminoethyl)-N-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
CID 106966390
5-(2-chloroethyl)-N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106957536
N-(2-bromo-3-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106958287
5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106958967

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(2-chloroethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (CID 106957638) is 5-(2-chloroethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(2-chloroethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(2-chloroethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is Fc1ccc(C(F)(F)F)cc1Nc1nnc(CCCl)o1.
What is the InChIKey of 5-(2-chloroethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is RXPSZHKCLGPJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF4N3O/c12-4-3-9-18-19-10(20-9)17-8-5-6(11(14,15)16)1-2-7(8)13/h1-2,5H,3-4H2,(H,17,19).
What are the key properties of 5-(2-chloroethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
5-(2-chloroethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 309.65 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).