3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoroaniline

C9H7ClFN3O — CID 71563604

IUPAC3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nnc(CCl)o2)c1
InChIInChI=1S/C9H7ClFN3O/c10-4-8-13-14-9(15-8)6-3-5(12)1-2-7(6)11/h1-3H,4,12H2
InChIKeyWDCPJBZXUMEVQN-UHFFFAOYSA-N
MW227.63 g/mol
LogP2.20
Rot. Bonds2

About 3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoroaniline

3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoroaniline (PubChem CID 71563604) has the molecular formula C9H7ClFN3O and a molecular weight of 227.63 g/mol. Its IUPAC name is 3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoroaniline.

Molecular Properties

Compound Name3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoroaniline
PubChem CID71563604
Molecular FormulaC9H7ClFN3O
Molecular Weight227.63 g/mol
Exact Mass227.03
IUPAC Name3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nnc(CCl)o2)c1
InChIInChI=1S/C9H7ClFN3O/c10-4-8-13-14-9(15-8)6-3-5(12)1-2-7(6)11/h1-3H,4,12H2
InChIKeyWDCPJBZXUMEVQN-UHFFFAOYSA-N
XLogP2.20
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.63
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-(2,4,6-trifluorophenyl)-1,3,4-oxadiazole
CID 65101529
2-(chloromethyl)-5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazole
CID 81283796
2-(3-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 107949600
N-[[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62137964
2-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 43805456
4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62933767
2-[5-(4-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62069536
N-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62139410
2-(chloromethyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 18070785
N-[3-[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine
CID 62139131
4-[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965702
N-[2-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 62164500

Frequently Asked Questions

What is the IUPAC name of 3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoroaniline?
The IUPAC name of 3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoroaniline (CID 71563604) is 3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoroaniline.
What is the SMILES notation for 3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoroaniline?
The canonical SMILES for 3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoroaniline is Nc1ccc(F)c(-c2nnc(CCl)o2)c1.
What is the InChIKey of 3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoroaniline?
The InChIKey is WDCPJBZXUMEVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3O/c10-4-8-13-14-9(15-8)6-3-5(12)1-2-7(6)11/h1-3H,4,12H2.
What are the key properties of 3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoroaniline?
3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoroaniline has a molecular weight of 227.63 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoroaniline is sourced from PubChem (CID 71563604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).