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

C17H15ClFN3O — CID 68869955

IUPAC(1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCc1noc([C@H](N)Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)n1
InChIInChI=1S/C17H15ClFN3O/c1-10-21-17(23-22-10)16(20)8-11-2-4-12(5-3-11)13-6-7-15(19)14(18)9-13/h2-7,9,16H,8,20H2,1H3/t16-/m1/s1
InChIKeyNMFPUILEHLNHOG-MRXNPFEDSA-N
MW331.78 g/mol
LogP4.08
Rot. Bonds4

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

(1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 68869955) has the molecular formula C17H15ClFN3O and a molecular weight of 331.78 g/mol. Its IUPAC name is (1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound Name(1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID68869955
Molecular FormulaC17H15ClFN3O
Molecular Weight331.78 g/mol
Exact Mass331.09
IUPAC Name(1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCc1noc([C@H](N)Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)n1
InChIInChI=1S/C17H15ClFN3O/c1-10-21-17(23-22-10)16(20)8-11-2-4-12(5-3-11)13-6-7-15(19)14(18)9-13/h2-7,9,16H,8,20H2,1H3/t16-/m1/s1
InChIKeyNMFPUILEHLNHOG-MRXNPFEDSA-N
XLogP4.08
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of (1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (CID 68869955) is (1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for (1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for (1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is Cc1noc([C@H](N)Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)n1.
What is the InChIKey of (1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is NMFPUILEHLNHOG-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H15ClFN3O/c1-10-21-17(23-22-10)16(20)8-11-2-4-12(5-3-11)13-6-7-15(19)14(18)9-13/h2-7,9,16H,8,20H2,1H3/t16-/m1/s1.
What are the key properties of (1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
(1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine has a molecular weight of 331.78 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 68869955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).