N-[2-(4,6-difluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine

C14H17F2NO — CID 81048280

IUPACN-[2-(4,6-difluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCc1coc2cc(F)cc(F)c12
InChIInChI=1S/C14H17F2NO/c1-9(2)7-17-4-3-10-8-18-13-6-11(15)5-12(16)14(10)13/h5-6,8-9,17H,3-4,7H2,1-2H3
InChIKeyMMOJNMJCYJVISN-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.50
Rot. Bonds5

About N-[2-(4,6-difluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine

N-[2-(4,6-difluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine (PubChem CID 81048280) has the molecular formula C14H17F2NO and a molecular weight of 253.29 g/mol. Its IUPAC name is N-[2-(4,6-difluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(4,6-difluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine
PubChem CID81048280
Molecular FormulaC14H17F2NO
Molecular Weight253.29 g/mol
Exact Mass253.13
IUPAC NameN-[2-(4,6-difluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCc1coc2cc(F)cc(F)c12
InChIInChI=1S/C14H17F2NO/c1-9(2)7-17-4-3-10-8-18-13-6-11(15)5-12(16)14(10)13/h5-6,8-9,17H,3-4,7H2,1-2H3
InChIKeyMMOJNMJCYJVISN-UHFFFAOYSA-N
XLogP3.50
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-(4,6-difluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[2-(4,6-difluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine (CID 81048280) is N-[2-(4,6-difluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[2-(4,6-difluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[2-(4,6-difluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine is CC(C)CNCCc1coc2cc(F)cc(F)c12.
What is the InChIKey of N-[2-(4,6-difluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine?
The InChIKey is MMOJNMJCYJVISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO/c1-9(2)7-17-4-3-10-8-18-13-6-11(15)5-12(16)14(10)13/h5-6,8-9,17H,3-4,7H2,1-2H3.
What are the key properties of N-[2-(4,6-difluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine?
N-[2-(4,6-difluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine has a molecular weight of 253.29 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,6-difluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 81048280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).