5-(1-chloroethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-amine

C8H11ClF3N3O — CID 106958009

IUPAC5-(1-chloroethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-amine
SMILESCC(Cl)c1nnc(N(C)CCC(F)(F)F)o1
InChIInChI=1S/C8H11ClF3N3O/c1-5(9)6-13-14-7(16-6)15(2)4-3-8(10,11)12/h5H,3-4H2,1-2H3
InChIKeyIDUHIDFDVVFBQB-UHFFFAOYSA-N
MW257.64 g/mol
LogP2.76
Rot. Bonds4

About 5-(1-chloroethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-amine

5-(1-chloroethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106958009) has the molecular formula C8H11ClF3N3O and a molecular weight of 257.64 g/mol. Its IUPAC name is 5-(1-chloroethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1-chloroethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-amine
PubChem CID106958009
Molecular FormulaC8H11ClF3N3O
Molecular Weight257.64 g/mol
Exact Mass257.05
IUPAC Name5-(1-chloroethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-amine
SMILESCC(Cl)c1nnc(N(C)CCC(F)(F)F)o1
InChIInChI=1S/C8H11ClF3N3O/c1-5(9)6-13-14-7(16-6)15(2)4-3-8(10,11)12/h5H,3-4H2,1-2H3
InChIKeyIDUHIDFDVVFBQB-UHFFFAOYSA-N
XLogP2.76
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.64
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-5-(1-chloroethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 106958895
N-methyl-5-[(propan-2-ylamino)methyl]-N-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-amine
CID 106962442
5-(1-chloroethyl)-N-(cyclopropylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 106956840
2-[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-(2,2,2-trifluoroethyl)amino]ethanol
CID 107495556
5-(1-chloroethyl)-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine
CID 106958199
5-(1-chloroethyl)-N-(cyclopentylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 106957704
5-(1-chloroethyl)-N-(cyclobutylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 106957580
1-[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-3-methoxypropan-2-ol
CID 106957420
2-[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-methylamino]-N-(2-methylpropyl)acetamide
CID 106958431
2-(1-chloroethyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 16768064
5-(1-aminoethyl)-N-methyl-N-(3-methylbutyl)-1,3,4-oxadiazol-2-amine
CID 106971387
3-[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol
CID 106958613

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1-chloroethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-amine (CID 106958009) is 5-(1-chloroethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1-chloroethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1-chloroethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-amine is CC(Cl)c1nnc(N(C)CCC(F)(F)F)o1.
What is the InChIKey of 5-(1-chloroethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is IDUHIDFDVVFBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3O/c1-5(9)6-13-14-7(16-6)15(2)4-3-8(10,11)12/h5H,3-4H2,1-2H3.
What are the key properties of 5-(1-chloroethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-amine?
5-(1-chloroethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 257.64 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106958009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).