N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-fluorophenyl)propan-2-amine

C19H18FN3O3 — CID 50975457

IUPACN-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-fluorophenyl)propan-2-amine
SMILESCC(Cc1ccccc1F)NCc1noc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H18FN3O3/c1-12(8-13-4-2-3-5-15(13)20)21-10-18-22-19(26-23-18)14-6-7-16-17(9-14)25-11-24-16/h2-7,9,12,21H,8,10-11H2,1H3
InChIKeyCTFULFMOTPCHDN-UHFFFAOYSA-N
MW355.37 g/mol
LogP3.33
Rot. Bonds6

About N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-fluorophenyl)propan-2-amine

N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-fluorophenyl)propan-2-amine (PubChem CID 50975457) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-fluorophenyl)propan-2-amine.

Molecular Properties

Compound NameN-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-fluorophenyl)propan-2-amine
PubChem CID50975457
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC NameN-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-fluorophenyl)propan-2-amine
SMILESCC(Cc1ccccc1F)NCc1noc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H18FN3O3/c1-12(8-13-4-2-3-5-15(13)20)21-10-18-22-19(26-23-18)14-6-7-16-17(9-14)25-11-24-16/h2-7,9,12,21H,8,10-11H2,1H3
InChIKeyCTFULFMOTPCHDN-UHFFFAOYSA-N
XLogP3.33
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine
CID 114828301
(2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 95205301
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine
CID 56909311
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine
CID 46995458
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxamide
CID 157012402
1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 61326268
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-[(1R)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 97126062
5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole
CID 112572224
5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine
CID 63692453
1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866337
3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylamino]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 50981196
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-methoxy-1-methyl-1,2,4-triazole-3-carboxamide
CID 157014661

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-fluorophenyl)propan-2-amine?
The IUPAC name of N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-fluorophenyl)propan-2-amine (CID 50975457) is N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-fluorophenyl)propan-2-amine.
What is the SMILES notation for N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-fluorophenyl)propan-2-amine?
The canonical SMILES for N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-fluorophenyl)propan-2-amine is CC(Cc1ccccc1F)NCc1noc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-fluorophenyl)propan-2-amine?
The InChIKey is CTFULFMOTPCHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3/c1-12(8-13-4-2-3-5-15(13)20)21-10-18-22-19(26-23-18)14-6-7-16-17(9-14)25-11-24-16/h2-7,9,12,21H,8,10-11H2,1H3.
What are the key properties of N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-fluorophenyl)propan-2-amine?
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-fluorophenyl)propan-2-amine has a molecular weight of 355.37 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-fluorophenyl)propan-2-amine is sourced from PubChem (CID 50975457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).