2-fluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline

C16H16FNO2S — CID 64989259

IUPAC2-fluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline
SMILESCSc1cc2c(cc1CNc1ccccc1F)OCCO2
InChIInChI=1S/C16H16FNO2S/c1-21-16-9-15-14(19-6-7-20-15)8-11(16)10-18-13-5-3-2-4-12(13)17/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyGCMWVMIXTWEMSE-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.93
Rot. Bonds4

About 2-fluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline

2-fluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline (PubChem CID 64989259) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-fluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline.

Molecular Properties

Compound Name2-fluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline
PubChem CID64989259
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name2-fluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline
SMILESCSc1cc2c(cc1CNc1ccccc1F)OCCO2
InChIInChI=1S/C16H16FNO2S/c1-21-16-9-15-14(19-6-7-20-15)8-11(16)10-18-13-5-3-2-4-12(13)17/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyGCMWVMIXTWEMSE-UHFFFAOYSA-N
XLogP3.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline with MolForge

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Launch Full Analysis

Related Compounds

4-chloro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine
CID 83164542
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 82685055
3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine
CID 64988204
2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol
CID 64989579
3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxolan-3-amine
CID 115768675
3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propane-1,2-diol
CID 66177597
(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 64988118
2-methoxy-2-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine
CID 115656312
(2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 104980856
1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 64988538
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-4-amine
CID 64988294
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-1-amine
CID 64989479

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline?
The IUPAC name of 2-fluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline (CID 64989259) is 2-fluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline.
What is the SMILES notation for 2-fluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline?
The canonical SMILES for 2-fluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline is CSc1cc2c(cc1CNc1ccccc1F)OCCO2.
What is the InChIKey of 2-fluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline?
The InChIKey is GCMWVMIXTWEMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-21-16-9-15-14(19-6-7-20-15)8-11(16)10-18-13-5-3-2-4-12(13)17/h2-5,8-9,18H,6-7,10H2,1H3.
What are the key properties of 2-fluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline?
2-fluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline has a molecular weight of 305.37 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline is sourced from PubChem (CID 64989259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).