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

C12H13ClFN3O — CID 63094288

IUPACN-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(-c2ccc(F)c(Cl)c2)no1
InChIInChI=1S/C12H13ClFN3O/c1-2-5-15-7-11-16-12(17-18-11)8-3-4-10(14)9(13)6-8/h3-4,6,15H,2,5,7H2,1H3
InChIKeyRQCXDULVIKAIOT-UHFFFAOYSA-N
MW269.71 g/mol
LogP3.03
Rot. Bonds5

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

N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine (PubChem CID 63094288) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
PubChem CID63094288
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC NameN-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(-c2ccc(F)c(Cl)c2)no1
InChIInChI=1S/C12H13ClFN3O/c1-2-5-15-7-11-16-12(17-18-11)8-3-4-10(14)9(13)6-8/h3-4,6,15H,2,5,7H2,1H3
InChIKeyRQCXDULVIKAIOT-UHFFFAOYSA-N
XLogP3.03
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
CID 79258933
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 60672066
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 55241131
4-[5-(propylaminomethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 135973748
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine
CID 63350475
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 63350389
3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 30776452
3-(3-chloro-4-fluorophenyl)-5-(3-chloropropyl)-1,2,4-oxadiazole
CID 63092416
5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine
CID 65286120
N-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
CID 81492751
6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 63093946
3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524709

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine (CID 63094288) is N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine is CCCNCc1nc(-c2ccc(F)c(Cl)c2)no1.
What is the InChIKey of N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
The InChIKey is RQCXDULVIKAIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-2-5-15-7-11-16-12(17-18-11)8-3-4-10(14)9(13)6-8/h3-4,6,15H,2,5,7H2,1H3.
What are the key properties of N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine has a molecular weight of 269.71 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 63094288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).