2-[(4-tert-butylphenyl)sulfanylmethyl]-5-fluoroaniline

C17H20FNS — CID 64770015

IUPAC2-[(4-tert-butylphenyl)sulfanylmethyl]-5-fluoroaniline
SMILESCC(C)(C)c1ccc(SCc2ccc(F)cc2N)cc1
InChIInChI=1S/C17H20FNS/c1-17(2,3)13-5-8-15(9-6-13)20-11-12-4-7-14(18)10-16(12)19/h4-10H,11,19H2,1-3H3
InChIKeyQZKFVASCECFDDX-UHFFFAOYSA-N
MW289.42 g/mol
LogP5.00
Rot. Bonds3

About 2-[(4-tert-butylphenyl)sulfanylmethyl]-5-fluoroaniline

2-[(4-tert-butylphenyl)sulfanylmethyl]-5-fluoroaniline (PubChem CID 64770015) has the molecular formula C17H20FNS and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)sulfanylmethyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)sulfanylmethyl]-5-fluoroaniline
PubChem CID64770015
Molecular FormulaC17H20FNS
Molecular Weight289.42 g/mol
Exact Mass289.13
IUPAC Name2-[(4-tert-butylphenyl)sulfanylmethyl]-5-fluoroaniline
SMILESCC(C)(C)c1ccc(SCc2ccc(F)cc2N)cc1
InChIInChI=1S/C17H20FNS/c1-17(2,3)13-5-8-15(9-6-13)20-11-12-4-7-14(18)10-16(12)19/h4-10H,11,19H2,1-3H3
InChIKeyQZKFVASCECFDDX-UHFFFAOYSA-N
XLogP5.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4-tert-butylphenyl)sulfanylmethyl]-5-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline
CID 79147819
5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline
CID 64767853
[4-fluoro-2-[(4-methylphenyl)sulfanylmethyl]phenyl]methanamine
CID 64764660
2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346157
4-[(4-tert-butylphenyl)sulfanylmethyl]pyridin-2-amine
CID 62468024
3-[(4-tert-butylphenyl)sulfanylmethyl]pyridin-2-amine
CID 62467849
5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346132
2-[(2-amino-4-fluorophenyl)methylsulfanyl]ethanol
CID 64770405
1-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)ethanamine
CID 64560038
5-fluoro-2-(fluoromethyl)aniline
CID 91883417
2-[(4-amino-3-methylphenyl)sulfanylmethyl]-5-fluorobenzonitrile
CID 79148168
1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene
CID 12781251

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)sulfanylmethyl]-5-fluoroaniline?
The IUPAC name of 2-[(4-tert-butylphenyl)sulfanylmethyl]-5-fluoroaniline (CID 64770015) is 2-[(4-tert-butylphenyl)sulfanylmethyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(4-tert-butylphenyl)sulfanylmethyl]-5-fluoroaniline?
The canonical SMILES for 2-[(4-tert-butylphenyl)sulfanylmethyl]-5-fluoroaniline is CC(C)(C)c1ccc(SCc2ccc(F)cc2N)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)sulfanylmethyl]-5-fluoroaniline?
The InChIKey is QZKFVASCECFDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNS/c1-17(2,3)13-5-8-15(9-6-13)20-11-12-4-7-14(18)10-16(12)19/h4-10H,11,19H2,1-3H3.
What are the key properties of 2-[(4-tert-butylphenyl)sulfanylmethyl]-5-fluoroaniline?
2-[(4-tert-butylphenyl)sulfanylmethyl]-5-fluoroaniline has a molecular weight of 289.42 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)sulfanylmethyl]-5-fluoroaniline is sourced from PubChem (CID 64770015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).