N,N-diethyl-9-fluoro-5aH-cyclohepta[b][1]benzofuran-2-amine

C17H18FNO — CID 21221583

IUPACN,N-diethyl-9-fluoro-5aH-cyclohepta[b][1]benzofuran-2-amine
SMILESCCN(CC)c1ccc2c(c1)C1=CC(F)=CC=CC1O2
InChIInChI=1S/C17H18FNO/c1-3-19(4-2)13-8-9-17-15(11-13)14-10-12(18)6-5-7-16(14)20-17/h5-11,16H,3-4H2,1-2H3
InChIKeyJEAICUHLRCSLRA-UHFFFAOYSA-N
MW271.33 g/mol
LogP4.10
Rot. Bonds3

About N,N-diethyl-9-fluoro-5aH-cyclohepta[b][1]benzofuran-2-amine

N,N-diethyl-9-fluoro-5aH-cyclohepta[b][1]benzofuran-2-amine (PubChem CID 21221583) has the molecular formula C17H18FNO and a molecular weight of 271.33 g/mol. Its IUPAC name is N,N-diethyl-9-fluoro-5aH-cyclohepta[b][1]benzofuran-2-amine.

Molecular Properties

Compound NameN,N-diethyl-9-fluoro-5aH-cyclohepta[b][1]benzofuran-2-amine
PubChem CID21221583
Molecular FormulaC17H18FNO
Molecular Weight271.33 g/mol
Exact Mass271.14
IUPAC NameN,N-diethyl-9-fluoro-5aH-cyclohepta[b][1]benzofuran-2-amine
SMILESCCN(CC)c1ccc2c(c1)C1=CC(F)=CC=CC1O2
InChIInChI=1S/C17H18FNO/c1-3-19(4-2)13-8-9-17-15(11-13)14-10-12(18)6-5-7-16(14)20-17/h5-11,16H,3-4H2,1-2H3
InChIKeyJEAICUHLRCSLRA-UHFFFAOYSA-N
XLogP4.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-9-fluoro-5aH-cyclohepta[b][1]benzofuran-2-amine?
The IUPAC name of N,N-diethyl-9-fluoro-5aH-cyclohepta[b][1]benzofuran-2-amine (CID 21221583) is N,N-diethyl-9-fluoro-5aH-cyclohepta[b][1]benzofuran-2-amine.
What is the SMILES notation for N,N-diethyl-9-fluoro-5aH-cyclohepta[b][1]benzofuran-2-amine?
The canonical SMILES for N,N-diethyl-9-fluoro-5aH-cyclohepta[b][1]benzofuran-2-amine is CCN(CC)c1ccc2c(c1)C1=CC(F)=CC=CC1O2.
What is the InChIKey of N,N-diethyl-9-fluoro-5aH-cyclohepta[b][1]benzofuran-2-amine?
The InChIKey is JEAICUHLRCSLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO/c1-3-19(4-2)13-8-9-17-15(11-13)14-10-12(18)6-5-7-16(14)20-17/h5-11,16H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-9-fluoro-5aH-cyclohepta[b][1]benzofuran-2-amine?
N,N-diethyl-9-fluoro-5aH-cyclohepta[b][1]benzofuran-2-amine has a molecular weight of 271.33 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-9-fluoro-5aH-cyclohepta[b][1]benzofuran-2-amine is sourced from PubChem (CID 21221583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).