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

C16H18FNS — CID 43303735

IUPAC3-fluoro-4-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
SMILESCC(C)c1ccc(CSc2ccc(N)cc2F)cc1
InChIInChI=1S/C16H18FNS/c1-11(2)13-5-3-12(4-6-13)10-19-16-8-7-14(18)9-15(16)17/h3-9,11H,10,18H2,1-2H3
InChIKeySJQXDIPHWFMKDS-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.82
Rot. Bonds4

About 3-fluoro-4-[(4-propan-2-ylphenyl)methylsulfanyl]aniline

3-fluoro-4-[(4-propan-2-ylphenyl)methylsulfanyl]aniline (PubChem CID 43303735) has the molecular formula C16H18FNS and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-fluoro-4-[(4-propan-2-ylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
PubChem CID43303735
Molecular FormulaC16H18FNS
Molecular Weight275.39 g/mol
Exact Mass275.11
IUPAC Name3-fluoro-4-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
SMILESCC(C)c1ccc(CSc2ccc(N)cc2F)cc1
InChIInChI=1S/C16H18FNS/c1-11(2)13-5-3-12(4-6-13)10-19-16-8-7-14(18)9-15(16)17/h3-9,11H,10,18H2,1-2H3
InChIKeySJQXDIPHWFMKDS-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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-propan-2-ylphenyl)methylsulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[(4-propan-2-ylphenyl)methylsulfanyl]aniline (CID 43303735) is 3-fluoro-4-[(4-propan-2-ylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(4-propan-2-ylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[(4-propan-2-ylphenyl)methylsulfanyl]aniline is CC(C)c1ccc(CSc2ccc(N)cc2F)cc1.
What is the InChIKey of 3-fluoro-4-[(4-propan-2-ylphenyl)methylsulfanyl]aniline?
The InChIKey is SJQXDIPHWFMKDS-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(18)9-15(16)17/h3-9,11H,10,18H2,1-2H3.
What are the key properties of 3-fluoro-4-[(4-propan-2-ylphenyl)methylsulfanyl]aniline?
3-fluoro-4-[(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 3-fluoro-4-[(4-propan-2-ylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 43303735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).