3-fluoro-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline

C16H16FNOS — CID 66361379

IUPAC3-fluoro-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
SMILESCc1ccc2c(c1)CC(CSc1cc(N)cc(F)c1)O2
InChIInChI=1S/C16H16FNOS/c1-10-2-3-16-11(4-10)5-14(19-16)9-20-15-7-12(17)6-13(18)8-15/h2-4,6-8,14H,5,9,18H2,1H3
InChIKeyCFFQESNDBNFDGL-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.81
Rot. Bonds3

About 3-fluoro-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline

3-fluoro-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline (PubChem CID 66361379) has the molecular formula C16H16FNOS and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-fluoro-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
PubChem CID66361379
Molecular FormulaC16H16FNOS
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC Name3-fluoro-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
SMILESCc1ccc2c(c1)CC(CSc1cc(N)cc(F)c1)O2
InChIInChI=1S/C16H16FNOS/c1-10-2-3-16-11(4-10)5-14(19-16)9-20-15-7-12(17)6-13(18)8-15/h2-4,6-8,14H,5,9,18H2,1H3
InChIKeyCFFQESNDBNFDGL-UHFFFAOYSA-N
XLogP3.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79148989
2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 66360414
3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 66360029
2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79146573
6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridin-3-amine
CID 66361759
4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline
CID 66362969
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline
CID 79142409
4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79533799
5-fluoro-2-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran
CID 147180543
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine
CID 66362723
[4-ethyl-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 66361188
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]azetidin-3-amine
CID 66360837

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline?
The IUPAC name of 3-fluoro-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline (CID 66361379) is 3-fluoro-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline is Cc1ccc2c(c1)CC(CSc1cc(N)cc(F)c1)O2.
What is the InChIKey of 3-fluoro-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline?
The InChIKey is CFFQESNDBNFDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c1-10-2-3-16-11(4-10)5-14(19-16)9-20-15-7-12(17)6-13(18)8-15/h2-4,6-8,14H,5,9,18H2,1H3.
What are the key properties of 3-fluoro-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline?
3-fluoro-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline has a molecular weight of 289.38 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 66361379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).