2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline

C15H11ClFN3O — CID 43329989

IUPAC2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(-c2nc(Cc3ccc(F)cc3)no2)ccc1Cl
InChIInChI=1S/C15H11ClFN3O/c16-12-6-3-10(8-13(12)18)15-19-14(20-21-15)7-9-1-4-11(17)5-2-9/h1-6,8H,7,18H2
InChIKeyRHJBOVLVVMRPOH-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.70
Rot. Bonds3

About 2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline

2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 43329989) has the molecular formula C15H11ClFN3O and a molecular weight of 303.72 g/mol. Its IUPAC name is 2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID43329989
Molecular FormulaC15H11ClFN3O
Molecular Weight303.72 g/mol
Exact Mass303.06
IUPAC Name2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(-c2nc(Cc3ccc(F)cc3)no2)ccc1Cl
InChIInChI=1S/C15H11ClFN3O/c16-12-6-3-10(8-13(12)18)15-19-14(20-21-15)7-9-1-4-11(17)5-2-9/h1-6,8H,7,18H2
InChIKeyRHJBOVLVVMRPOH-UHFFFAOYSA-N
XLogP3.70
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.70
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

2-chloro-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62553257
3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43152232
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 63187882
4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline
CID 63188232
2-chloro-5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65094898
2-chloro-5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 81260859
3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-1,2,4-oxadiazole
CID 136525561
4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carbonitrile
CID 106523839
2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985661
5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 82788167
3-(3,4-dimethoxyphenyl)-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91917207
2-chloro-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 28541006

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (CID 43329989) is 2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is Nc1cc(-c2nc(Cc3ccc(F)cc3)no2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is RHJBOVLVVMRPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O/c16-12-6-3-10(8-13(12)18)15-19-14(20-21-15)7-9-1-4-11(17)5-2-9/h1-6,8H,7,18H2.
What are the key properties of 2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 303.72 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 43329989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).