4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfonyl)-3-fluoroaniline

C15H14FNO3S — CID 81184831

IUPAC4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfonyl)-3-fluoroaniline
SMILESNc1ccc(S(=O)(=O)CC2Cc3ccccc3O2)c(F)c1
InChIInChI=1S/C15H14FNO3S/c16-13-8-11(17)5-6-15(13)21(18,19)9-12-7-10-3-1-2-4-14(10)20-12/h1-6,8,12H,7,9,17H2
InChIKeyLRTSNQFYGKQKFU-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.19
Rot. Bonds3

About 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfonyl)-3-fluoroaniline

4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfonyl)-3-fluoroaniline (PubChem CID 81184831) has the molecular formula C15H14FNO3S and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfonyl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfonyl)-3-fluoroaniline
PubChem CID81184831
Molecular FormulaC15H14FNO3S
Molecular Weight307.35 g/mol
Exact Mass307.07
IUPAC Name4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfonyl)-3-fluoroaniline
SMILESNc1ccc(S(=O)(=O)CC2Cc3ccccc3O2)c(F)c1
InChIInChI=1S/C15H14FNO3S/c16-13-8-11(17)5-6-15(13)21(18,19)9-12-7-10-3-1-2-4-14(10)20-12/h1-6,8,12H,7,9,17H2
InChIKeyLRTSNQFYGKQKFU-UHFFFAOYSA-N
XLogP2.19
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline
CID 82841024
2-chloro-1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzene-1,4-diamine
CID 62232831
[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate
CID 11195526
2,3-dihydro-1-benzofuran-2-ylmethyl 3,5-diaminobenzoate
CID 66365761
3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline
CID 81180890
2-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzamide
CID 81185011
3-fluoro-4-(pyridin-2-ylmethylsulfonyl)aniline
CID 81192175
2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 66101876
3-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-N-ethylbenzene-1,3-diamine
CID 66363208
5-amino-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,3-benzoxazol-2-one
CID 66365523
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzenecarbothioamide
CID 62234807
4-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pyridine-2-carboxamide
CID 62232678

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfonyl)-3-fluoroaniline?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfonyl)-3-fluoroaniline (CID 81184831) is 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfonyl)-3-fluoroaniline.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfonyl)-3-fluoroaniline?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfonyl)-3-fluoroaniline is Nc1ccc(S(=O)(=O)CC2Cc3ccccc3O2)c(F)c1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfonyl)-3-fluoroaniline?
The InChIKey is LRTSNQFYGKQKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3S/c16-13-8-11(17)5-6-15(13)21(18,19)9-12-7-10-3-1-2-4-14(10)20-12/h1-6,8,12H,7,9,17H2.
What are the key properties of 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfonyl)-3-fluoroaniline?
4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfonyl)-3-fluoroaniline has a molecular weight of 307.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfonyl)-3-fluoroaniline is sourced from PubChem (CID 81184831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).