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

C11H8BrClF3N3O — CID 106957945

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
SMILESCC(Cl)c1nnc(Nc2ccc(Br)c(C(F)(F)F)c2)o1
InChIInChI=1S/C11H8BrClF3N3O/c1-5(13)9-18-19-10(20-9)17-6-2-3-8(12)7(4-6)11(14,15)16/h2-5H,1H3,(H,17,19)
InChIKeyDKTNOCYCHAWFRM-UHFFFAOYSA-N
MW370.56 g/mol
LogP4.89
Rot. Bonds3

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

N-[4-bromo-3-(trifluoromethyl)phenyl]-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106957945) has the molecular formula C11H8BrClF3N3O and a molecular weight of 370.56 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106957945
Molecular FormulaC11H8BrClF3N3O
Molecular Weight370.56 g/mol
Exact Mass368.95
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
SMILESCC(Cl)c1nnc(Nc2ccc(Br)c(C(F)(F)F)c2)o1
InChIInChI=1S/C11H8BrClF3N3O/c1-5(13)9-18-19-10(20-9)17-6-2-3-8(12)7(4-6)11(14,15)16/h2-5H,1H3,(H,17,19)
InChIKeyDKTNOCYCHAWFRM-UHFFFAOYSA-N
XLogP4.89
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine (CID 106957945) is N-[4-bromo-3-(trifluoromethyl)phenyl]-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine is CC(Cl)c1nnc(Nc2ccc(Br)c(C(F)(F)F)c2)o1.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is DKTNOCYCHAWFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClF3N3O/c1-5(13)9-18-19-10(20-9)17-6-2-3-8(12)7(4-6)11(14,15)16/h2-5H,1H3,(H,17,19).
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine?
N-[4-bromo-3-(trifluoromethyl)phenyl]-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 370.56 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(trifluoromethyl)phenyl]-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).