4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline

C16H16FNOS — CID 66362969

IUPAC4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline
SMILESCc1cc(N)ccc1SCC1Cc2cc(F)ccc2O1
InChIInChI=1S/C16H16FNOS/c1-10-6-13(18)3-5-16(10)20-9-14-8-11-7-12(17)2-4-15(11)19-14/h2-7,14H,8-9,18H2,1H3
InChIKeyZFICVLGDPZEFEF-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.81
Rot. Bonds3

About 4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline

4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline (PubChem CID 66362969) has the molecular formula C16H16FNOS and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline.

Molecular Properties

Compound Name4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline
PubChem CID66362969
Molecular FormulaC16H16FNOS
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC Name4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline
SMILESCc1cc(N)ccc1SCC1Cc2cc(F)ccc2O1
InChIInChI=1S/C16H16FNOS/c1-10-6-13(18)3-5-16(10)20-9-14-8-11-7-12(17)2-4-15(11)19-14/h2-7,14H,8-9,18H2,1H3
InChIKeyZFICVLGDPZEFEF-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
3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 66360029
4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridin-3-amine
CID 66365684
5-fluoro-2-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran
CID 147180543
3-fluoro-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 66361379
[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 92670115
3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline
CID 82841024
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline
CID 79142409
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
[3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]phenyl]methanol
CID 66359946
2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]acetic acid
CID 66364079

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline?
The IUPAC name of 4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline (CID 66362969) is 4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline.
What is the SMILES notation for 4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline?
The canonical SMILES for 4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline is Cc1cc(N)ccc1SCC1Cc2cc(F)ccc2O1.
What is the InChIKey of 4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline?
The InChIKey is ZFICVLGDPZEFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c1-10-6-13(18)3-5-16(10)20-9-14-8-11-7-12(17)2-4-15(11)19-14/h2-7,14H,8-9,18H2,1H3.
What are the key properties of 4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline?
4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline 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 4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline is sourced from PubChem (CID 66362969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).