3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-fluoroaniline

C16H16FNO2S — CID 81185747

IUPAC3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)CCc2ccc3c(c2)CCO3)c1
InChIInChI=1S/C16H16FNO2S/c17-13-8-14(18)10-15(9-13)21(19)6-4-11-1-2-16-12(7-11)3-5-20-16/h1-2,7-10H,3-6,18H2
InChIKeyBWEMPNYBGCCVBM-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.69
Rot. Bonds4

About 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-fluoroaniline

3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-fluoroaniline (PubChem CID 81185747) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-fluoroaniline
PubChem CID81185747
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)CCc2ccc3c(c2)CCO3)c1
InChIInChI=1S/C16H16FNO2S/c17-13-8-14(18)10-15(9-13)21(19)6-4-11-1-2-16-12(7-11)3-5-20-16/h1-2,7-10H,3-6,18H2
InChIKeyBWEMPNYBGCCVBM-UHFFFAOYSA-N
XLogP2.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-methylaniline
CID 81176495
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]propan-2-amine
CID 81189992
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline
CID 115478755
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylmethanediamine
CID 115226278
3-bromo-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-5-fluoroaniline
CID 65430275
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]butanoic acid
CID 66114817
2,6-dichloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-fluoroaniline
CID 83078641
3-fluoro-5-(2-pyrrolidin-1-ylethylsulfinyl)aniline
CID 114015324
5-(2-diethoxyphosphorylethyl)-2,3-dihydro-1-benzofuran
CID 139018639
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-fluoro-2-methylaniline
CID 65431040
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,3,5-trifluoroaniline
CID 65447108
2-(2,3-dihydro-1-benzofuran-5-yl)ethyl 4-aminobenzoate
CID 65445543

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-fluoroaniline?
The IUPAC name of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-fluoroaniline (CID 81185747) is 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-fluoroaniline.
What is the SMILES notation for 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-fluoroaniline?
The canonical SMILES for 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-fluoroaniline is Nc1cc(F)cc(S(=O)CCc2ccc3c(c2)CCO3)c1.
What is the InChIKey of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-fluoroaniline?
The InChIKey is BWEMPNYBGCCVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c17-13-8-14(18)10-15(9-13)21(19)6-4-11-1-2-16-12(7-11)3-5-20-16/h1-2,7-10H,3-6,18H2.
What are the key properties of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-fluoroaniline?
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-fluoroaniline has a molecular weight of 305.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-fluoroaniline is sourced from PubChem (CID 81185747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).