N-[[6-(3,5-difluorophenoxy)pyrazin-2-yl]methyl]propan-1-amine

C14H15F2N3O — CID 66466126

IUPACN-[[6-(3,5-difluorophenoxy)pyrazin-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cncc(Oc2cc(F)cc(F)c2)n1
InChIInChI=1S/C14H15F2N3O/c1-2-3-17-7-12-8-18-9-14(19-12)20-13-5-10(15)4-11(16)6-13/h4-6,8-9,17H,2-3,7H2,1H3
InChIKeyOBPXTJUXPKVFPA-UHFFFAOYSA-N
MW279.29 g/mol
LogP3.05
Rot. Bonds6

About N-[[6-(3,5-difluorophenoxy)pyrazin-2-yl]methyl]propan-1-amine

N-[[6-(3,5-difluorophenoxy)pyrazin-2-yl]methyl]propan-1-amine (PubChem CID 66466126) has the molecular formula C14H15F2N3O and a molecular weight of 279.29 g/mol. Its IUPAC name is N-[[6-(3,5-difluorophenoxy)pyrazin-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[6-(3,5-difluorophenoxy)pyrazin-2-yl]methyl]propan-1-amine
PubChem CID66466126
Molecular FormulaC14H15F2N3O
Molecular Weight279.29 g/mol
Exact Mass279.12
IUPAC NameN-[[6-(3,5-difluorophenoxy)pyrazin-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cncc(Oc2cc(F)cc(F)c2)n1
InChIInChI=1S/C14H15F2N3O/c1-2-3-17-7-12-8-18-9-14(19-12)20-13-5-10(15)4-11(16)6-13/h4-6,8-9,17H,2-3,7H2,1H3
InChIKeyOBPXTJUXPKVFPA-UHFFFAOYSA-N
XLogP3.05
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(3,5-difluorophenoxy)pyrazin-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[6-(3,5-difluorophenoxy)pyrazin-2-yl]methyl]propan-1-amine (CID 66466126) is N-[[6-(3,5-difluorophenoxy)pyrazin-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[6-(3,5-difluorophenoxy)pyrazin-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[6-(3,5-difluorophenoxy)pyrazin-2-yl]methyl]propan-1-amine is CCCNCc1cncc(Oc2cc(F)cc(F)c2)n1.
What is the InChIKey of N-[[6-(3,5-difluorophenoxy)pyrazin-2-yl]methyl]propan-1-amine?
The InChIKey is OBPXTJUXPKVFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O/c1-2-3-17-7-12-8-18-9-14(19-12)20-13-5-10(15)4-11(16)6-13/h4-6,8-9,17H,2-3,7H2,1H3.
What are the key properties of N-[[6-(3,5-difluorophenoxy)pyrazin-2-yl]methyl]propan-1-amine?
N-[[6-(3,5-difluorophenoxy)pyrazin-2-yl]methyl]propan-1-amine has a molecular weight of 279.29 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3,5-difluorophenoxy)pyrazin-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 66466126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).