5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline

C16H18FNS — CID 43304284

IUPAC5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
SMILESCC(C)c1ccc(CSc2ccc(F)cc2N)cc1
InChIInChI=1S/C16H18FNS/c1-11(2)13-5-3-12(4-6-13)10-19-16-8-7-14(17)9-15(16)18/h3-9,11H,10,18H2,1-2H3
InChIKeyABJLKPNRIMTVEA-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.82
Rot. Bonds4

About 5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline

5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline (PubChem CID 43304284) has the molecular formula C16H18FNS and a molecular weight of 275.39 g/mol. Its IUPAC name is 5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
PubChem CID43304284
Molecular FormulaC16H18FNS
Molecular Weight275.39 g/mol
Exact Mass275.11
IUPAC Name5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
SMILESCC(C)c1ccc(CSc2ccc(F)cc2N)cc1
InChIInChI=1S/C16H18FNS/c1-11(2)13-5-3-12(4-6-13)10-19-16-8-7-14(17)9-15(16)18/h3-9,11H,10,18H2,1-2H3
InChIKeyABJLKPNRIMTVEA-UHFFFAOYSA-N
XLogP4.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 43304406
2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline
CID 43302719
5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline
CID 43304430
5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346132
4-[(4-propan-2-ylphenyl)methylsulfanyl]pyridin-3-amine
CID 43300028
5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-N-methylpyridin-2-amine
CID 143516885
2-[(4-chlorophenyl)methylsulfanyl]-4-fluoroaniline
CID 79147531
5-fluoro-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]aniline
CID 43303950
5-fluoro-2-(methoxymethylsulfanyl)aniline
CID 65364453
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 79519175
(1R)-1-[2-[(4-chlorophenyl)methylsulfanyl]-5-fluorophenyl]ethanol
CID 104971602
2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline
CID 79147819

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline?
The IUPAC name of 5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline (CID 43304284) is 5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline is CC(C)c1ccc(CSc2ccc(F)cc2N)cc1.
What is the InChIKey of 5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline?
The InChIKey is ABJLKPNRIMTVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNS/c1-11(2)13-5-3-12(4-6-13)10-19-16-8-7-14(17)9-15(16)18/h3-9,11H,10,18H2,1-2H3.
What are the key properties of 5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline?
5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline has a molecular weight of 275.39 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 43304284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).