[3-[[4-(2,5-difluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride

C14H19Cl2F2N5O — CID 120752944

IUPAC[3-[[4-(2,5-difluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1nc(CN2CCN(c3cc(F)ccc3F)CC2)no1
InChIInChI=1S/C14H17F2N5O.2ClH/c15-10-1-2-11(16)12(7-10)21-5-3-20(4-6-21)9-13-18-14(8-17)22-19-13;;/h1-2,7H,3-6,8-9,17H2;2*1H
InChIKeySSGDDGIPESFBAH-UHFFFAOYSA-N
MW382.24 g/mol
LogP1.97
Rot. Bonds4

About [3-[[4-(2,5-difluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride

[3-[[4-(2,5-difluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride (PubChem CID 120752944) has the molecular formula C14H19Cl2F2N5O and a molecular weight of 382.24 g/mol. Its IUPAC name is [3-[[4-(2,5-difluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[3-[[4-(2,5-difluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
PubChem CID120752944
Molecular FormulaC14H19Cl2F2N5O
Molecular Weight382.24 g/mol
Exact Mass381.09
IUPAC Name[3-[[4-(2,5-difluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1nc(CN2CCN(c3cc(F)ccc3F)CC2)no1
InChIInChI=1S/C14H17F2N5O.2ClH/c15-10-1-2-11(16)12(7-10)21-5-3-20(4-6-21)9-13-18-14(8-17)22-19-13;;/h1-2,7H,3-6,8-9,17H2;2*1H
InChIKeySSGDDGIPESFBAH-UHFFFAOYSA-N
XLogP1.97
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752473
[3-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752482
[3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750498
[3-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752650
1-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone;hydrochloride
CID 120751085
3-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 75433334
[3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752611
[3-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752530
[3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752538
2-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]phenoxy]-N,N-dimethylethanamine
CID 120753112
3-[4-(2,5-difluorophenyl)piperazin-1-yl]propan-1-amine
CID 82482240
[3-[[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752858

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2,5-difluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The IUPAC name of [3-[[4-(2,5-difluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride (CID 120752944) is [3-[[4-(2,5-difluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride.
What is the SMILES notation for [3-[[4-(2,5-difluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The canonical SMILES for [3-[[4-(2,5-difluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride is Cl.Cl.NCc1nc(CN2CCN(c3cc(F)ccc3F)CC2)no1.
What is the InChIKey of [3-[[4-(2,5-difluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The InChIKey is SSGDDGIPESFBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N5O.2ClH/c15-10-1-2-11(16)12(7-10)21-5-3-20(4-6-21)9-13-18-14(8-17)22-19-13;;/h1-2,7H,3-6,8-9,17H2;2*1H.
What are the key properties of [3-[[4-(2,5-difluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
[3-[[4-(2,5-difluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride has a molecular weight of 382.24 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2,5-difluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride is sourced from PubChem (CID 120752944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).