4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline

C14H14FNOS — CID 43299370

IUPAC4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(CSc2ccc(N)cc2)cc1F
InChIInChI=1S/C14H14FNOS/c1-17-14-7-2-10(8-13(14)15)9-18-12-5-3-11(16)4-6-12/h2-8H,9,16H2,1H3
InChIKeyDUAOTHASJOKDIY-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.71
Rot. Bonds4

About 4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline

4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline (PubChem CID 43299370) has the molecular formula C14H14FNOS and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
PubChem CID43299370
Molecular FormulaC14H14FNOS
Molecular Weight263.34 g/mol
Exact Mass263.08
IUPAC Name4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(CSc2ccc(N)cc2)cc1F
InChIInChI=1S/C14H14FNOS/c1-17-14-7-2-10(8-13(14)15)9-18-12-5-3-11(16)4-6-12/h2-8H,9,16H2,1H3
InChIKeyDUAOTHASJOKDIY-UHFFFAOYSA-N
XLogP3.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.71
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

3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 79134485
3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 82841653
6-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]pyridin-3-amine
CID 43301402
4-[(3-fluoro-4-methoxyphenyl)methoxy]aniline
CID 43154828
3-[(4-fluorophenyl)sulfanylmethyl]-4-methoxyaniline
CID 43134707
4-(ethylsulfanylmethyl)-2-fluoro-1-methoxybenzene
CID 78851396
4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline
CID 43458882
N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66348431
[5-[(4-chlorophenyl)sulfanylmethyl]-2-methoxyphenyl]methanamine
CID 65338654
2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79129353
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinoline
CID 112781074
2-(3-fluoro-4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 115829883

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline?
The IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline (CID 43299370) is 4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline is COc1ccc(CSc2ccc(N)cc2)cc1F.
What is the InChIKey of 4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline?
The InChIKey is DUAOTHASJOKDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNOS/c1-17-14-7-2-10(8-13(14)15)9-18-12-5-3-11(16)4-6-12/h2-8H,9,16H2,1H3.
What are the key properties of 4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline?
4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline has a molecular weight of 263.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 43299370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).