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

C12H14ClFN4O — CID 107371371

IUPACN-(3-chloro-5-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCNCc1nnc(Nc2cc(F)cc(Cl)c2)o1
InChIInChI=1S/C12H14ClFN4O/c1-2-3-15-7-11-17-18-12(19-11)16-10-5-8(13)4-9(14)6-10/h4-6,15H,2-3,7H2,1H3,(H,16,18)
InChIKeyCAABTPJEQGNOOC-UHFFFAOYSA-N
MW284.72 g/mol
LogP3.11
Rot. Bonds6

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

N-(3-chloro-5-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 107371371) has the molecular formula C12H14ClFN4O and a molecular weight of 284.72 g/mol. Its IUPAC name is N-(3-chloro-5-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(3-chloro-5-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
PubChem CID107371371
Molecular FormulaC12H14ClFN4O
Molecular Weight284.72 g/mol
Exact Mass284.08
IUPAC NameN-(3-chloro-5-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCNCc1nnc(Nc2cc(F)cc(Cl)c2)o1
InChIInChI=1S/C12H14ClFN4O/c1-2-3-15-7-11-17-18-12(19-11)16-10-5-8(13)4-9(14)6-10/h4-6,15H,2-3,7H2,1H3,(H,16,18)
InChIKeyCAABTPJEQGNOOC-UHFFFAOYSA-N
XLogP3.11
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 53.11
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-(3,4-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106967871
N-(4-fluoro-3-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106960566
N-(3,5-dichloro-4-fluorophenyl)-5-(ethylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 107581548
N-(2-fluoro-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106968490
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-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 107608662
N-(4-ethoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106966280
5-(aminomethyl)-N-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106966677
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-(5-chloro-2-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968952

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(3-chloro-5-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine (CID 107371371) is N-(3-chloro-5-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(3-chloro-5-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(3-chloro-5-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine is CCCNCc1nnc(Nc2cc(F)cc(Cl)c2)o1.
What is the InChIKey of N-(3-chloro-5-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is CAABTPJEQGNOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4O/c1-2-3-15-7-11-17-18-12(19-11)16-10-5-8(13)4-9(14)6-10/h4-6,15H,2-3,7H2,1H3,(H,16,18).
What are the key properties of N-(3-chloro-5-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
N-(3-chloro-5-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 284.72 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 107371371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).