2-chloro-N-(2-chloroethyl)-N-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethanamine

C25H22Cl2FN3O — CID 59509478

IUPAC2-chloro-N-(2-chloroethyl)-N-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethanamine
SMILESFc1cc(-c2nc(-c3ccc(CN(CCCl)CCCl)cc3)no2)ccc1-c1ccccc1
InChIInChI=1S/C25H22Cl2FN3O/c26-12-14-31(15-13-27)17-18-6-8-20(9-7-18)24-29-25(32-30-24)21-10-11-22(23(28)16-21)19-4-2-1-3-5-19/h1-11,16H,12-15,17H2
InChIKeyXJOJDOULTMDNKL-UHFFFAOYSA-N
MW470.38 g/mol
LogP6.49
Rot. Bonds9

About 2-chloro-N-(2-chloroethyl)-N-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethanamine

2-chloro-N-(2-chloroethyl)-N-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethanamine (PubChem CID 59509478) has the molecular formula C25H22Cl2FN3O and a molecular weight of 470.38 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)-N-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-chloro-N-(2-chloroethyl)-N-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethanamine
PubChem CID59509478
Molecular FormulaC25H22Cl2FN3O
Molecular Weight470.38 g/mol
Exact Mass469.11
IUPAC Name2-chloro-N-(2-chloroethyl)-N-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethanamine
SMILESFc1cc(-c2nc(-c3ccc(CN(CCCl)CCCl)cc3)no2)ccc1-c1ccccc1
InChIInChI=1S/C25H22Cl2FN3O/c26-12-14-31(15-13-27)17-18-6-8-20(9-7-18)24-29-25(32-30-24)21-10-11-22(23(28)16-21)19-4-2-1-3-5-19/h1-11,16H,12-15,17H2
InChIKeyXJOJDOULTMDNKL-UHFFFAOYSA-N
XLogP6.49
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.38
LogP ≤ 56.49
H-Bond Donors ≤ 50
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 2-chloro-N-(2-chloroethyl)-N-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethanamine?
The IUPAC name of 2-chloro-N-(2-chloroethyl)-N-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethanamine (CID 59509478) is 2-chloro-N-(2-chloroethyl)-N-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethanamine.
What is the SMILES notation for 2-chloro-N-(2-chloroethyl)-N-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethanamine?
The canonical SMILES for 2-chloro-N-(2-chloroethyl)-N-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethanamine is Fc1cc(-c2nc(-c3ccc(CN(CCCl)CCCl)cc3)no2)ccc1-c1ccccc1.
What is the InChIKey of 2-chloro-N-(2-chloroethyl)-N-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethanamine?
The InChIKey is XJOJDOULTMDNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2FN3O/c26-12-14-31(15-13-27)17-18-6-8-20(9-7-18)24-29-25(32-30-24)21-10-11-22(23(28)16-21)19-4-2-1-3-5-19/h1-11,16H,12-15,17H2.
What are the key properties of 2-chloro-N-(2-chloroethyl)-N-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethanamine?
2-chloro-N-(2-chloroethyl)-N-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethanamine has a molecular weight of 470.38 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chloroethyl)-N-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]ethanamine is sourced from PubChem (CID 59509478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).