2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline

C17H20FNS — CID 79147819

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline
SMILESCC(C)(C)c1ccc(CSc2cc(F)ccc2N)cc1
InChIInChI=1S/C17H20FNS/c1-17(2,3)13-6-4-12(5-7-13)11-20-16-10-14(18)8-9-15(16)19/h4-10H,11,19H2,1-3H3
InChIKeyLLTRNFAZRRXKJB-UHFFFAOYSA-N
MW289.42 g/mol
LogP5.00
Rot. Bonds3

About 2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline

2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline (PubChem CID 79147819) has the molecular formula C17H20FNS and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline
PubChem CID79147819
Molecular FormulaC17H20FNS
Molecular Weight289.42 g/mol
Exact Mass289.13
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline
SMILESCC(C)(C)c1ccc(CSc2cc(F)ccc2N)cc1
InChIInChI=1S/C17H20FNS/c1-17(2,3)13-6-4-12(5-7-13)11-20-16-10-14(18)8-9-15(16)19/h4-10H,11,19H2,1-3H3
InChIKeyLLTRNFAZRRXKJB-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'}

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-4-fluoroaniline
CID 79147531
4-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 79148342
2-[(4-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79519098
2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 105345258
5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 43304284
2-[(4-tert-butylphenyl)sulfanylmethyl]-5-fluoroaniline
CID 64770015
2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline
CID 43302719
4-methyl-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline
CID 79128627
5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 79147816
2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline
CID 79146462
2-(2-amino-5-fluorophenyl)sulfanyl-N-tert-butylacetamide
CID 79148601
2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79143702

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline (CID 79147819) is 2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline is CC(C)(C)c1ccc(CSc2cc(F)ccc2N)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline?
The InChIKey is LLTRNFAZRRXKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNS/c1-17(2,3)13-6-4-12(5-7-13)11-20-16-10-14(18)8-9-15(16)19/h4-10H,11,19H2,1-3H3.
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline?
2-[(4-tert-butylphenyl)methylsulfanyl]-4-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)methylsulfanyl]-4-fluoroaniline is sourced from PubChem (CID 79147819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).