N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine

C12H14FN3O2 — CID 114183468

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
SMILESCOc1ccc(CNCCc2ncon2)cc1F
InChIInChI=1S/C12H14FN3O2/c1-17-11-3-2-9(6-10(11)13)7-14-5-4-12-15-8-18-16-12/h2-3,6,8,14H,4-5,7H2,1H3
InChIKeyHDGIHMRRFDIYAF-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.55
Rot. Bonds6

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

N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine (PubChem CID 114183468) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
PubChem CID114183468
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
SMILESCOc1ccc(CNCCc2ncon2)cc1F
InChIInChI=1S/C12H14FN3O2/c1-17-11-3-2-9(6-10(11)13)7-14-5-4-12-15-8-18-16-12/h2-3,6,8,14H,4-5,7H2,1H3
InChIKeyHDGIHMRRFDIYAF-UHFFFAOYSA-N
XLogP1.55
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.55
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

N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183418
2-methoxy-N-[[4-methoxy-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]ethanamine
CID 63057307
N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183458
1-[3-(difluoromethoxy)-4-methoxyphenyl]-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106392778
N-benzyl-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396500
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-thiophen-3-ylethanamine
CID 60976262
N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405486
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632650
N-[[4-(3-methylbutoxy)phenyl]methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396362
1-(3-fluoro-4-methoxyphenyl)-N-(1,2-oxazol-5-ylmethyl)methanamine
CID 106415514
1-[(3-fluoro-4-methoxyphenyl)methylamino]pentan-3-ol
CID 115703077
5-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-amine
CID 83308187

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine (CID 114183468) is N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine is COc1ccc(CNCCc2ncon2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The InChIKey is HDGIHMRRFDIYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-17-11-3-2-9(6-10(11)13)7-14-5-4-12-15-8-18-16-12/h2-3,6,8,14H,4-5,7H2,1H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine has a molecular weight of 251.26 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine is sourced from PubChem (CID 114183468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).