5-(2-chloroethyl)-N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine

C12H12ClF2N3O — CID 106957536

IUPAC5-(2-chloroethyl)-N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine
SMILESFc1cc(F)cc(CCNc2nnc(CCCl)o2)c1
InChIInChI=1S/C12H12ClF2N3O/c13-3-1-11-17-18-12(19-11)16-4-2-8-5-9(14)7-10(15)6-8/h5-7H,1-4H2,(H,16,18)
InChIKeySTJQWEZUYONSGR-UHFFFAOYSA-N
MW287.70 g/mol
LogP2.78
Rot. Bonds6

About 5-(2-chloroethyl)-N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine

5-(2-chloroethyl)-N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106957536) has the molecular formula C12H12ClF2N3O and a molecular weight of 287.70 g/mol. Its IUPAC name is 5-(2-chloroethyl)-N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(2-chloroethyl)-N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine
PubChem CID106957536
Molecular FormulaC12H12ClF2N3O
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name5-(2-chloroethyl)-N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine
SMILESFc1cc(F)cc(CCNc2nnc(CCCl)o2)c1
InChIInChI=1S/C12H12ClF2N3O/c13-3-1-11-17-18-12(19-11)16-4-2-8-5-9(14)7-10(15)6-8/h5-7H,1-4H2,(H,16,18)
InChIKeySTJQWEZUYONSGR-UHFFFAOYSA-N
XLogP2.78
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.78
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

4-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]phenol
CID 106956869
5-(2-chloroethyl)-N-propyl-1,3,4-oxadiazol-2-amine
CID 106956296
5-(2-chloroethyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106413122
5-(2-chloroethyl)-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106052181
N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine
CID 110456522
5-[(tert-butylamino)methyl]-N-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106969194
N-(5-bromo-2-fluorophenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956705
N-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]methanesulfonamide
CID 106956708
5-[(tert-butylamino)methyl]-N-[2-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106966361
5-(2-chloroethyl)-N-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-amine
CID 106956817
N-[(4-bromothiophen-2-yl)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106957991
5-(2-chloroethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
CID 106957638

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(2-chloroethyl)-N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine (CID 106957536) is 5-(2-chloroethyl)-N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(2-chloroethyl)-N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(2-chloroethyl)-N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine is Fc1cc(F)cc(CCNc2nnc(CCCl)o2)c1.
What is the InChIKey of 5-(2-chloroethyl)-N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is STJQWEZUYONSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N3O/c13-3-1-11-17-18-12(19-11)16-4-2-8-5-9(14)7-10(15)6-8/h5-7H,1-4H2,(H,16,18).
What are the key properties of 5-(2-chloroethyl)-N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine?
5-(2-chloroethyl)-N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 287.70 g/mol, XLogP of 2.78, 6 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-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).