N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine

C12H11F4N3O — CID 103821573

IUPACN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
SMILESFc1ccc(CNCCc2ncno2)c(C(F)(F)F)c1
InChIInChI=1S/C12H11F4N3O/c13-9-2-1-8(10(5-9)12(14,15)16)6-17-4-3-11-18-7-19-20-11/h1-2,5,7,17H,3-4,6H2
InChIKeyVIMACKAKCMQGBR-UHFFFAOYSA-N
MW289.23 g/mol
LogP2.56
Rot. Bonds5

About N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 103821573) has the molecular formula C12H11F4N3O and a molecular weight of 289.23 g/mol. Its IUPAC name is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID103821573
Molecular FormulaC12H11F4N3O
Molecular Weight289.23 g/mol
Exact Mass289.08
IUPAC NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
SMILESFc1ccc(CNCCc2ncno2)c(C(F)(F)F)c1
InChIInChI=1S/C12H11F4N3O/c13-9-2-1-8(10(5-9)12(14,15)16)6-17-4-3-11-18-7-19-20-11/h1-2,5,7,17H,3-4,6H2
InChIKeyVIMACKAKCMQGBR-UHFFFAOYSA-N
XLogP2.56
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 52.56
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

5-fluoro-N'-hydroxy-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzenecarboximidamide
CID 106400213
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine
CID 113465470
N-[(2-bromophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744517
N-[(2-fluoro-3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 106399944
4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 106393641
1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 78921086
4,4,4-trifluoro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]butan-1-amine
CID 106399868
N-[(2-fluorophenyl)methyl]-1-[4-fluoro-2-(trifluoromethyl)phenyl]methanamine
CID 112731308
methyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate
CID 106400053
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-methylpropan-2-ol
CID 78927299
2,4-dichloro-6-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenol
CID 113253279
N-[(2-methoxy-3-pyridinyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 106400363

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine (CID 103821573) is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine is Fc1ccc(CNCCc2ncno2)c(C(F)(F)F)c1.
What is the InChIKey of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is VIMACKAKCMQGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N3O/c13-9-2-1-8(10(5-9)12(14,15)16)6-17-4-3-11-18-7-19-20-11/h1-2,5,7,17H,3-4,6H2.
What are the key properties of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine?
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine has a molecular weight of 289.23 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 103821573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).