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

C17H14ClF2N3O — CID 8688209

IUPAC(1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-difluorophenyl)ethanamine
SMILESC[C@H](NCc1nc(-c2ccc(Cl)cc2)no1)c1ccc(F)cc1F
InChIInChI=1S/C17H14ClF2N3O/c1-10(14-7-6-13(19)8-15(14)20)21-9-16-22-17(23-24-16)11-2-4-12(18)5-3-11/h2-8,10,21H,9H2,1H3/t10-/m0/s1
InChIKeyVDSWDDQUSDMWHR-JTQLQIEISA-N
MW349.77 g/mol
LogP4.52
Rot. Bonds5

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

(1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-difluorophenyl)ethanamine (PubChem CID 8688209) has the molecular formula C17H14ClF2N3O and a molecular weight of 349.77 g/mol. Its IUPAC name is (1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-difluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-difluorophenyl)ethanamine
PubChem CID8688209
Molecular FormulaC17H14ClF2N3O
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name(1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-difluorophenyl)ethanamine
SMILESC[C@H](NCc1nc(-c2ccc(Cl)cc2)no1)c1ccc(F)cc1F
InChIInChI=1S/C17H14ClF2N3O/c1-10(14-7-6-13(19)8-15(14)20)21-9-16-22-17(23-24-16)11-2-4-12(18)5-3-11/h2-8,10,21H,9H2,1H3/t10-/m0/s1
InChIKeyVDSWDDQUSDMWHR-JTQLQIEISA-N
XLogP4.52
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-difluorophenyl)ethanamine with MolForge

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Related Compounds

N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-fluorophenyl)ethanamine
CID 18088398
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
CID 55897601
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-difluoroaniline
CID 51282441
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 60672878
1-(2,4-difluorophenyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 43221741
1-(2,4-dichlorophenyl)-N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 78817755
1-(2-bromo-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 103781428
2-bromo-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide
CID 86959824
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
CID 78914813
1-(2,4-dichlorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 60719365
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 83289940
N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-2-methylpropan-1-amine
CID 16566320

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-difluorophenyl)ethanamine?
The IUPAC name of (1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-difluorophenyl)ethanamine (CID 8688209) is (1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-difluorophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-difluorophenyl)ethanamine?
The canonical SMILES for (1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-difluorophenyl)ethanamine is C[C@H](NCc1nc(-c2ccc(Cl)cc2)no1)c1ccc(F)cc1F.
What is the InChIKey of (1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-difluorophenyl)ethanamine?
The InChIKey is VDSWDDQUSDMWHR-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14ClF2N3O/c1-10(14-7-6-13(19)8-15(14)20)21-9-16-22-17(23-24-16)11-2-4-12(18)5-3-11/h2-8,10,21H,9H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-difluorophenyl)ethanamine?
(1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-difluorophenyl)ethanamine has a molecular weight of 349.77 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-difluorophenyl)ethanamine is sourced from PubChem (CID 8688209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).