3,5-dichloro-4-[1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline

C17H11Cl2F2N3O — CID 134176532

IUPAC3,5-dichloro-4-[1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline
SMILESNc1cc(Cl)c(C2(c3noc(-c4cccc(F)c4F)n3)CC2)c(Cl)c1
InChIInChI=1S/C17H11Cl2F2N3O/c18-10-6-8(22)7-11(19)13(10)17(4-5-17)16-23-15(25-24-16)9-2-1-3-12(20)14(9)21/h1-3,6-7H,4-5,22H2
InChIKeyWRYRSXNZXPVMHP-UHFFFAOYSA-N
MW382.20 g/mol
LogP4.98
Rot. Bonds3

About 3,5-dichloro-4-[1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline

3,5-dichloro-4-[1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline (PubChem CID 134176532) has the molecular formula C17H11Cl2F2N3O and a molecular weight of 382.20 g/mol. Its IUPAC name is 3,5-dichloro-4-[1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-[1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline
PubChem CID134176532
Molecular FormulaC17H11Cl2F2N3O
Molecular Weight382.20 g/mol
Exact Mass381.02
IUPAC Name3,5-dichloro-4-[1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline
SMILESNc1cc(Cl)c(C2(c3noc(-c4cccc(F)c4F)n3)CC2)c(Cl)c1
InChIInChI=1S/C17H11Cl2F2N3O/c18-10-6-8(22)7-11(19)13(10)17(4-5-17)16-23-15(25-24-16)9-2-1-3-12(20)14(9)21/h1-3,6-7H,4-5,22H2
InChIKeyWRYRSXNZXPVMHP-UHFFFAOYSA-N
XLogP4.98
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline?
The IUPAC name of 3,5-dichloro-4-[1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline (CID 134176532) is 3,5-dichloro-4-[1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline.
What is the SMILES notation for 3,5-dichloro-4-[1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline?
The canonical SMILES for 3,5-dichloro-4-[1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline is Nc1cc(Cl)c(C2(c3noc(-c4cccc(F)c4F)n3)CC2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline?
The InChIKey is WRYRSXNZXPVMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F2N3O/c18-10-6-8(22)7-11(19)13(10)17(4-5-17)16-23-15(25-24-16)9-2-1-3-12(20)14(9)21/h1-3,6-7H,4-5,22H2.
What are the key properties of 3,5-dichloro-4-[1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline?
3,5-dichloro-4-[1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline has a molecular weight of 382.20 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline is sourced from PubChem (CID 134176532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).