3-chloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-5-fluoroaniline

C17H12Cl2FN3O — CID 134180120

IUPAC3-chloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-5-fluoroaniline
SMILESNc1cc(F)c(C2(c3noc(-c4ccc(Cl)cc4)n3)CC2)c(Cl)c1
InChIInChI=1S/C17H12Cl2FN3O/c18-10-3-1-9(2-4-10)15-22-16(23-24-15)17(5-6-17)14-12(19)7-11(21)8-13(14)20/h1-4,7-8H,5-6,21H2
InChIKeyURQKTNCSSIKNIL-UHFFFAOYSA-N
MW364.21 g/mol
LogP4.84
Rot. Bonds3

About 3-chloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-5-fluoroaniline

3-chloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-5-fluoroaniline (PubChem CID 134180120) has the molecular formula C17H12Cl2FN3O and a molecular weight of 364.21 g/mol. Its IUPAC name is 3-chloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-chloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-5-fluoroaniline
PubChem CID134180120
Molecular FormulaC17H12Cl2FN3O
Molecular Weight364.21 g/mol
Exact Mass363.03
IUPAC Name3-chloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-5-fluoroaniline
SMILESNc1cc(F)c(C2(c3noc(-c4ccc(Cl)cc4)n3)CC2)c(Cl)c1
InChIInChI=1S/C17H12Cl2FN3O/c18-10-3-1-9(2-4-10)15-22-16(23-24-15)17(5-6-17)14-12(19)7-11(21)8-13(14)20/h1-4,7-8H,5-6,21H2
InChIKeyURQKTNCSSIKNIL-UHFFFAOYSA-N
XLogP4.84
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.21
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-4-[1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline
CID 134180144
3,5-dichloro-4-[1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline
CID 134180155
3,5-dichloro-4-[1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]aniline
CID 134176532
N-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 134179908
1-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-2-one
CID 159530082
1-[4-[2-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate
CID 138621318
5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811657
1-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(4-ethylsulfonylphenyl)urea
CID 135364002
1-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61353726
N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 146433984
1-[3,5-dichloro-4-[1-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(6-ethylsulfonyl-3-pyridinyl)propan-2-one
CID 161394423
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 60836564

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-5-fluoroaniline?
The IUPAC name of 3-chloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-5-fluoroaniline (CID 134180120) is 3-chloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-5-fluoroaniline.
What is the SMILES notation for 3-chloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-5-fluoroaniline?
The canonical SMILES for 3-chloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-5-fluoroaniline is Nc1cc(F)c(C2(c3noc(-c4ccc(Cl)cc4)n3)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-5-fluoroaniline?
The InChIKey is URQKTNCSSIKNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2FN3O/c18-10-3-1-9(2-4-10)15-22-16(23-24-15)17(5-6-17)14-12(19)7-11(21)8-13(14)20/h1-4,7-8H,5-6,21H2.
What are the key properties of 3-chloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-5-fluoroaniline?
3-chloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-5-fluoroaniline has a molecular weight of 364.21 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-5-fluoroaniline is sourced from PubChem (CID 134180120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).