3-(5-chloro-1-benzofuran-2-yl)-4-fluoroaniline

C14H9ClFNO — CID 114731904

IUPAC3-(5-chloro-1-benzofuran-2-yl)-4-fluoroaniline
SMILESNc1ccc(F)c(-c2cc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C14H9ClFNO/c15-9-1-4-13-8(5-9)6-14(18-13)11-7-10(17)2-3-12(11)16/h1-7H,17H2
InChIKeyZENVCTZAYFNSHF-UHFFFAOYSA-N
MW261.68 g/mol
LogP4.47
Rot. Bonds1

About 3-(5-chloro-1-benzofuran-2-yl)-4-fluoroaniline

3-(5-chloro-1-benzofuran-2-yl)-4-fluoroaniline (PubChem CID 114731904) has the molecular formula C14H9ClFNO and a molecular weight of 261.68 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-yl)-4-fluoroaniline.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-yl)-4-fluoroaniline
PubChem CID114731904
Molecular FormulaC14H9ClFNO
Molecular Weight261.68 g/mol
Exact Mass261.04
IUPAC Name3-(5-chloro-1-benzofuran-2-yl)-4-fluoroaniline
SMILESNc1ccc(F)c(-c2cc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C14H9ClFNO/c15-9-1-4-13-8(5-9)6-14(18-13)11-7-10(17)2-3-12(11)16/h1-7H,17H2
InChIKeyZENVCTZAYFNSHF-UHFFFAOYSA-N
XLogP4.47
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-yl)-4-fluoroaniline?
The IUPAC name of 3-(5-chloro-1-benzofuran-2-yl)-4-fluoroaniline (CID 114731904) is 3-(5-chloro-1-benzofuran-2-yl)-4-fluoroaniline.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-yl)-4-fluoroaniline?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-yl)-4-fluoroaniline is Nc1ccc(F)c(-c2cc3cc(Cl)ccc3o2)c1.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-yl)-4-fluoroaniline?
The InChIKey is ZENVCTZAYFNSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNO/c15-9-1-4-13-8(5-9)6-14(18-13)11-7-10(17)2-3-12(11)16/h1-7H,17H2.
What are the key properties of 3-(5-chloro-1-benzofuran-2-yl)-4-fluoroaniline?
3-(5-chloro-1-benzofuran-2-yl)-4-fluoroaniline has a molecular weight of 261.68 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-benzofuran-2-yl)-4-fluoroaniline is sourced from PubChem (CID 114731904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).