3,5-dichloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-fluoroaniline

C15H12Cl2FNO — CID 107573888

IUPAC3,5-dichloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-fluoroaniline
SMILESFc1c(Cl)cc(NCC2COc3ccccc32)cc1Cl
InChIInChI=1S/C15H12Cl2FNO/c16-12-5-10(6-13(17)15(12)18)19-7-9-8-20-14-4-2-1-3-11(9)14/h1-6,9,19H,7-8H2
InChIKeyWUJXSGFTYMWWTK-UHFFFAOYSA-N
MW312.17 g/mol
LogP4.72
Rot. Bonds3

About 3,5-dichloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-fluoroaniline

3,5-dichloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-fluoroaniline (PubChem CID 107573888) has the molecular formula C15H12Cl2FNO and a molecular weight of 312.17 g/mol. Its IUPAC name is 3,5-dichloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-fluoroaniline.

Molecular Properties

Compound Name3,5-dichloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-fluoroaniline
PubChem CID107573888
Molecular FormulaC15H12Cl2FNO
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name3,5-dichloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-fluoroaniline
SMILESFc1c(Cl)cc(NCC2COc3ccccc32)cc1Cl
InChIInChI=1S/C15H12Cl2FNO/c16-12-5-10(6-13(17)15(12)18)19-7-9-8-20-14-4-2-1-3-11(9)14/h1-6,9,19H,7-8H2
InChIKeyWUJXSGFTYMWWTK-UHFFFAOYSA-N
XLogP4.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-fluoroaniline?
The IUPAC name of 3,5-dichloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-fluoroaniline (CID 107573888) is 3,5-dichloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-fluoroaniline.
What is the SMILES notation for 3,5-dichloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-fluoroaniline?
The canonical SMILES for 3,5-dichloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-fluoroaniline is Fc1c(Cl)cc(NCC2COc3ccccc32)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-fluoroaniline?
The InChIKey is WUJXSGFTYMWWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FNO/c16-12-5-10(6-13(17)15(12)18)19-7-9-8-20-14-4-2-1-3-11(9)14/h1-6,9,19H,7-8H2.
What are the key properties of 3,5-dichloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-fluoroaniline?
3,5-dichloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-fluoroaniline has a molecular weight of 312.17 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-fluoroaniline is sourced from PubChem (CID 107573888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).