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

C14H17ClFN3O2 — CID 104636965

IUPAC2-[5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
SMILESCCCOCC(C)(N)c1noc(-c2ccc(Cl)cc2F)n1
InChIInChI=1S/C14H17ClFN3O2/c1-3-6-20-8-14(2,17)13-18-12(21-19-13)10-5-4-9(15)7-11(10)16/h4-5,7H,3,6,8,17H2,1-2H3
InChIKeyYPGSZFNLBANXIC-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.13
Rot. Bonds6

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

2-[5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine (PubChem CID 104636965) has the molecular formula C14H17ClFN3O2 and a molecular weight of 313.76 g/mol. Its IUPAC name is 2-[5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine.

Molecular Properties

Compound Name2-[5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
PubChem CID104636965
Molecular FormulaC14H17ClFN3O2
Molecular Weight313.76 g/mol
Exact Mass313.10
IUPAC Name2-[5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
SMILESCCCOCC(C)(N)c1noc(-c2ccc(Cl)cc2F)n1
InChIInChI=1S/C14H17ClFN3O2/c1-3-6-20-8-14(2,17)13-18-12(21-19-13)10-5-4-9(15)7-11(10)16/h4-5,7H,3,6,8,17H2,1-2H3
InChIKeyYPGSZFNLBANXIC-UHFFFAOYSA-N
XLogP3.13
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(2-chlorofuran-3-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 106689504
2-[5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637043
2-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 107940756
2-[5-(5-fluoro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104786458
2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637070
2-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 107983758
2-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637045
2-[5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637128
2-[5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
CID 104636415
2-[5-(5-methylfuran-3-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 114822781
2-[5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637034
2-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637014

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
The IUPAC name of 2-[5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine (CID 104636965) is 2-[5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine.
What is the SMILES notation for 2-[5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
The canonical SMILES for 2-[5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine is CCCOCC(C)(N)c1noc(-c2ccc(Cl)cc2F)n1.
What is the InChIKey of 2-[5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
The InChIKey is YPGSZFNLBANXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O2/c1-3-6-20-8-14(2,17)13-18-12(21-19-13)10-5-4-9(15)7-11(10)16/h4-5,7H,3,6,8,17H2,1-2H3.
What are the key properties of 2-[5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
2-[5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine has a molecular weight of 313.76 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine is sourced from PubChem (CID 104636965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).