N-(3,4-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine

C12H14F2N4O — CID 106967871

IUPACN-(3,4-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCNCc1nnc(Nc2ccc(F)c(F)c2)o1
InChIInChI=1S/C12H14F2N4O/c1-2-5-15-7-11-17-18-12(19-11)16-8-3-4-9(13)10(14)6-8/h3-4,6,15H,2,5,7H2,1H3,(H,16,18)
InChIKeyMUHWPNUOEMYJIY-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.59
Rot. Bonds6

About N-(3,4-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine

N-(3,4-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106967871) has the molecular formula C12H14F2N4O and a molecular weight of 268.27 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106967871
Molecular FormulaC12H14F2N4O
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC NameN-(3,4-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCNCc1nnc(Nc2ccc(F)c(F)c2)o1
InChIInChI=1S/C12H14F2N4O/c1-2-5-15-7-11-17-18-12(19-11)16-8-3-4-9(13)10(14)6-8/h3-4,6,15H,2,5,7H2,1H3,(H,16,18)
InChIKeyMUHWPNUOEMYJIY-UHFFFAOYSA-N
XLogP2.59
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluoro-3-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106960566
N-(2-fluoro-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106968490
N-(3-chloro-5-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 107371371
N-(4-ethoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106966280
4-[[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]amino]benzamide
CID 106966692
N-(2-fluoro-6-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106965056
N-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 107608662
N-(2-bromo-4-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106968419
N-(2,6-dibromo-4-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106966963
N-(3,4-dimethylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106967269
N-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62139410
N-(3,4-dimethoxyphenyl)-5-(ethylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106966611

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(3,4-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine (CID 106967871) is N-(3,4-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine is CCCNCc1nnc(Nc2ccc(F)c(F)c2)o1.
What is the InChIKey of N-(3,4-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is MUHWPNUOEMYJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O/c1-2-5-15-7-11-17-18-12(19-11)16-8-3-4-9(13)10(14)6-8/h3-4,6,15H,2,5,7H2,1H3,(H,16,18).
What are the key properties of N-(3,4-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
N-(3,4-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 268.27 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106967871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).