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

C12H13F2N3O — CID 103851591

IUPACN-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCc1noc(CCNCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C12H13F2N3O/c1-8-16-12(18-17-8)2-3-15-7-9-4-10(13)6-11(14)5-9/h4-6,15H,2-3,7H2,1H3
InChIKeyMOTMKSHHZSBPSN-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.99
Rot. Bonds5

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

N-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 103851591) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID103851591
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC NameN-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCc1noc(CCNCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C12H13F2N3O/c1-8-16-12(18-17-8)2-3-15-7-9-4-10(13)6-11(14)5-9/h4-6,15H,2-3,7H2,1H3
InChIKeyMOTMKSHHZSBPSN-UHFFFAOYSA-N
XLogP1.99
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.99
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

3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106417301
N-[(4-fluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103648024
N-[(3-fluoro-5-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106416358
[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]methanol
CID 106416528
N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103717247
N-[(3-fluoro-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417180
4-fluoro-2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106417211
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 103647951
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
CID 114185805
N-[(3-cyclopropylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106414078
N-[(3-ethoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103647923
1-(3-fluorophenyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine
CID 103901593

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (CID 103851591) is N-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is Cc1noc(CCNCc2cc(F)cc(F)c2)n1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is MOTMKSHHZSBPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-8-16-12(18-17-8)2-3-15-7-9-4-10(13)6-11(14)5-9/h4-6,15H,2-3,7H2,1H3.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
N-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine has a molecular weight of 253.25 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 103851591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).