2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline

C15H16FNOS — CID 79143702

IUPAC2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline
SMILESCCOc1ccccc1CSc1cc(F)ccc1N
InChIInChI=1S/C15H16FNOS/c1-2-18-14-6-4-3-5-11(14)10-19-15-9-12(16)7-8-13(15)17/h3-9H,2,10,17H2,1H3
InChIKeyKYVOOPFJXXNNBL-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.10
Rot. Bonds5

About 2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline

2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline (PubChem CID 79143702) has the molecular formula C15H16FNOS and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline
PubChem CID79143702
Molecular FormulaC15H16FNOS
Molecular Weight277.36 g/mol
Exact Mass277.09
IUPAC Name2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline
SMILESCCOc1ccccc1CSc1cc(F)ccc1N
InChIInChI=1S/C15H16FNOS/c1-2-18-14-6-4-3-5-11(14)10-19-15-9-12(16)7-8-13(15)17/h3-9H,2,10,17H2,1H3
InChIKeyKYVOOPFJXXNNBL-UHFFFAOYSA-N
XLogP4.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.10
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

2-[(2-ethoxyphenyl)methylsulfanyl]-5-fluoroaniline
CID 43303935
4-chloro-2-[(2-ethoxyphenyl)methylsulfanyl]aniline
CID 79527895
4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline
CID 79518905
2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline
CID 102616343
2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile
CID 79148127
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79148966
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79128352
4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline
CID 79148713
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline
CID 43304039
4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79527710
1-ethoxy-2-(methylsulfanylmethyl)benzene
CID 130225008
4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 79148342

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline?
The IUPAC name of 2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline (CID 79143702) is 2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline?
The canonical SMILES for 2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline is CCOc1ccccc1CSc1cc(F)ccc1N.
What is the InChIKey of 2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline?
The InChIKey is KYVOOPFJXXNNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNOS/c1-2-18-14-6-4-3-5-11(14)10-19-15-9-12(16)7-8-13(15)17/h3-9H,2,10,17H2,1H3.
What are the key properties of 2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline?
2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline has a molecular weight of 277.36 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline is sourced from PubChem (CID 79143702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).