N-[2-(7-chloro-5-fluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine

C14H17ClFNO — CID 81048272

IUPACN-[2-(7-chloro-5-fluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCc1coc2c(Cl)cc(F)cc12
InChIInChI=1S/C14H17ClFNO/c1-9(2)7-17-4-3-10-8-18-14-12(10)5-11(16)6-13(14)15/h5-6,8-9,17H,3-4,7H2,1-2H3
InChIKeyCJHIWBVBRZCLRR-UHFFFAOYSA-N
MW269.75 g/mol
LogP4.01
Rot. Bonds5

About N-[2-(7-chloro-5-fluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine

N-[2-(7-chloro-5-fluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine (PubChem CID 81048272) has the molecular formula C14H17ClFNO and a molecular weight of 269.75 g/mol. Its IUPAC name is N-[2-(7-chloro-5-fluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(7-chloro-5-fluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine
PubChem CID81048272
Molecular FormulaC14H17ClFNO
Molecular Weight269.75 g/mol
Exact Mass269.10
IUPAC NameN-[2-(7-chloro-5-fluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCc1coc2c(Cl)cc(F)cc12
InChIInChI=1S/C14H17ClFNO/c1-9(2)7-17-4-3-10-8-18-14-12(10)5-11(16)6-13(14)15/h5-6,8-9,17H,3-4,7H2,1-2H3
InChIKeyCJHIWBVBRZCLRR-UHFFFAOYSA-N
XLogP4.01
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 54.01
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-(7-chloro-5-fluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[2-(7-chloro-5-fluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine (CID 81048272) is N-[2-(7-chloro-5-fluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[2-(7-chloro-5-fluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[2-(7-chloro-5-fluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine is CC(C)CNCCc1coc2c(Cl)cc(F)cc12.
What is the InChIKey of N-[2-(7-chloro-5-fluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine?
The InChIKey is CJHIWBVBRZCLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO/c1-9(2)7-17-4-3-10-8-18-14-12(10)5-11(16)6-13(14)15/h5-6,8-9,17H,3-4,7H2,1-2H3.
What are the key properties of N-[2-(7-chloro-5-fluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine?
N-[2-(7-chloro-5-fluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine has a molecular weight of 269.75 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-chloro-5-fluoro-1-benzofuran-3-yl)ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 81048272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).