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

C14H15ClFN3O — CID 82802110

IUPAC1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine
SMILESCC(N)(c1nc(Cc2cccc(Cl)c2F)no1)C1CC1
InChIInChI=1S/C14H15ClFN3O/c1-14(17,9-5-6-9)13-18-11(19-20-13)7-8-3-2-4-10(15)12(8)16/h2-4,9H,5-7,17H2,1H3
InChIKeyIOEGISFCBLXPRD-UHFFFAOYSA-N
MW295.75 g/mol
LogP3.04
Rot. Bonds4

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

1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine (PubChem CID 82802110) has the molecular formula C14H15ClFN3O and a molecular weight of 295.75 g/mol. Its IUPAC name is 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine.

Molecular Properties

Compound Name1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine
PubChem CID82802110
Molecular FormulaC14H15ClFN3O
Molecular Weight295.75 g/mol
Exact Mass295.09
IUPAC Name1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine
SMILESCC(N)(c1nc(Cc2cccc(Cl)c2F)no1)C1CC1
InChIInChI=1S/C14H15ClFN3O/c1-14(17,9-5-6-9)13-18-11(19-20-13)7-8-3-2-4-10(15)12(8)16/h2-4,9H,5-7,17H2,1H3
InChIKeyIOEGISFCBLXPRD-UHFFFAOYSA-N
XLogP3.04
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine?
The IUPAC name of 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine (CID 82802110) is 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine.
What is the SMILES notation for 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine?
The canonical SMILES for 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine is CC(N)(c1nc(Cc2cccc(Cl)c2F)no1)C1CC1.
What is the InChIKey of 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine?
The InChIKey is IOEGISFCBLXPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O/c1-14(17,9-5-6-9)13-18-11(19-20-13)7-8-3-2-4-10(15)12(8)16/h2-4,9H,5-7,17H2,1H3.
What are the key properties of 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine?
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine has a molecular weight of 295.75 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine is sourced from PubChem (CID 82802110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).