2-fluoro-4-methoxy-5-(2-phenylpropan-2-ylsulfanyl)aniline

C16H18FNOS — CID 59309869

IUPAC2-fluoro-4-methoxy-5-(2-phenylpropan-2-ylsulfanyl)aniline
SMILESCOc1cc(F)c(N)cc1SC(C)(C)c1ccccc1
InChIInChI=1S/C16H18FNOS/c1-16(2,11-7-5-4-6-8-11)20-15-10-13(18)12(17)9-14(15)19-3/h4-10H,18H2,1-3H3
InChIKeyHUQFUHNWPKTDRC-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.44
Rot. Bonds4

About 2-fluoro-4-methoxy-5-(2-phenylpropan-2-ylsulfanyl)aniline

2-fluoro-4-methoxy-5-(2-phenylpropan-2-ylsulfanyl)aniline (PubChem CID 59309869) has the molecular formula C16H18FNOS and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-fluoro-4-methoxy-5-(2-phenylpropan-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name2-fluoro-4-methoxy-5-(2-phenylpropan-2-ylsulfanyl)aniline
PubChem CID59309869
Molecular FormulaC16H18FNOS
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Name2-fluoro-4-methoxy-5-(2-phenylpropan-2-ylsulfanyl)aniline
SMILESCOc1cc(F)c(N)cc1SC(C)(C)c1ccccc1
InChIInChI=1S/C16H18FNOS/c1-16(2,11-7-5-4-6-8-11)20-15-10-13(18)12(17)9-14(15)19-3/h4-10H,18H2,1-3H3
InChIKeyHUQFUHNWPKTDRC-UHFFFAOYSA-N
XLogP4.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methoxy-5-(2-phenylpropan-2-ylsulfanyl)aniline?
The IUPAC name of 2-fluoro-4-methoxy-5-(2-phenylpropan-2-ylsulfanyl)aniline (CID 59309869) is 2-fluoro-4-methoxy-5-(2-phenylpropan-2-ylsulfanyl)aniline.
What is the SMILES notation for 2-fluoro-4-methoxy-5-(2-phenylpropan-2-ylsulfanyl)aniline?
The canonical SMILES for 2-fluoro-4-methoxy-5-(2-phenylpropan-2-ylsulfanyl)aniline is COc1cc(F)c(N)cc1SC(C)(C)c1ccccc1.
What is the InChIKey of 2-fluoro-4-methoxy-5-(2-phenylpropan-2-ylsulfanyl)aniline?
The InChIKey is HUQFUHNWPKTDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS/c1-16(2,11-7-5-4-6-8-11)20-15-10-13(18)12(17)9-14(15)19-3/h4-10H,18H2,1-3H3.
What are the key properties of 2-fluoro-4-methoxy-5-(2-phenylpropan-2-ylsulfanyl)aniline?
2-fluoro-4-methoxy-5-(2-phenylpropan-2-ylsulfanyl)aniline has a molecular weight of 291.39 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methoxy-5-(2-phenylpropan-2-ylsulfanyl)aniline is sourced from PubChem (CID 59309869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).