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

C12H13ClFN3O — CID 54903560

IUPAC1-(3-chloro-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
SMILESCc1noc(CNC(C)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C12H13ClFN3O/c1-7(9-3-4-11(14)10(13)5-9)15-6-12-16-8(2)17-18-12/h3-5,7,15H,6H2,1-2H3
InChIKeyVGVZSJHJHMKYJT-UHFFFAOYSA-N
MW269.71 g/mol
LogP3.02
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine (PubChem CID 54903560) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
PubChem CID54903560
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
SMILESCc1noc(CNC(C)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C12H13ClFN3O/c1-7(9-3-4-11(14)10(13)5-9)15-6-12-16-8(2)17-18-12/h3-5,7,15H,6H2,1-2H3
InChIKeyVGVZSJHJHMKYJT-UHFFFAOYSA-N
XLogP3.02
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dichlorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 60719365
1-(4-chloro-3-fluorophenyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 103901634
1-(3-chloro-4-fluorophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 113350594
1-(3,4-dimethoxyphenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 61014465
1-[3-(difluoromethoxy)phenyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 61014859
N-benzyl-1-(3-chloro-4-fluorophenyl)ethanamine
CID 43200174
1-(3-chloro-4-fluorophenyl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 43200190
(1S)-1-(4-chlorophenyl)-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 95279758
1-(3-chloro-4-fluorophenyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 106394868
1-(2-bromo-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 103781428
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-nitrophenyl)ethanamine
CID 54903276
1-(3,4-dichlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 113350417

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine (CID 54903560) is 1-(3-chloro-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine is Cc1noc(CNC(C)c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine?
The InChIKey is VGVZSJHJHMKYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-7(9-3-4-11(14)10(13)5-9)15-6-12-16-8(2)17-18-12/h3-5,7,15H,6H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine?
1-(3-chloro-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine has a molecular weight of 269.71 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 54903560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).