N-tert-butylsulfanyl-4-[(4-fluoroanilino)methyl]aniline

C17H21FN2S — CID 59231337

IUPACN-tert-butylsulfanyl-4-[(4-fluoroanilino)methyl]aniline
SMILESCC(C)(C)SNc1ccc(CNc2ccc(F)cc2)cc1
InChIInChI=1S/C17H21FN2S/c1-17(2,3)21-20-16-8-4-13(5-9-16)12-19-15-10-6-14(18)7-11-15/h4-11,19-20H,12H2,1-3H3
InChIKeyFNSGVMHEUBSXRI-UHFFFAOYSA-N
MW304.43 g/mol
LogP5.30
Rot. Bonds5

About N-tert-butylsulfanyl-4-[(4-fluoroanilino)methyl]aniline

N-tert-butylsulfanyl-4-[(4-fluoroanilino)methyl]aniline (PubChem CID 59231337) has the molecular formula C17H21FN2S and a molecular weight of 304.43 g/mol. Its IUPAC name is N-tert-butylsulfanyl-4-[(4-fluoroanilino)methyl]aniline.

Molecular Properties

Compound NameN-tert-butylsulfanyl-4-[(4-fluoroanilino)methyl]aniline
PubChem CID59231337
Molecular FormulaC17H21FN2S
Molecular Weight304.43 g/mol
Exact Mass304.14
IUPAC NameN-tert-butylsulfanyl-4-[(4-fluoroanilino)methyl]aniline
SMILESCC(C)(C)SNc1ccc(CNc2ccc(F)cc2)cc1
InChIInChI=1S/C17H21FN2S/c1-17(2,3)21-20-16-8-4-13(5-9-16)12-19-15-10-6-14(18)7-11-15/h4-11,19-20H,12H2,1-3H3
InChIKeyFNSGVMHEUBSXRI-UHFFFAOYSA-N
XLogP5.30
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.43
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[(4-fluorophenyl)methyl]aniline
CID 1133337
N-[(4-fluorophenyl)methyl]-4-(methoxymethyl)aniline
CID 83961111
N-[4-[(4-fluorophenyl)methylamino]phenyl]-2,2-dimethylpropanamide
CID 112982446
4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725
[4-[(4-fluorophenyl)methylamino]phenyl]boronic acid
CID 165354988
4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]aniline
CID 43453369
1-[4-[(4-fluorophenyl)methylamino]phenyl]-N-methylmethanesulfonamide
CID 110170599
N-[4-[(4-fluorophenyl)methylamino]phenyl]ethanesulfonamide
CID 60932275
4-fluoro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126204323
4-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 63645330
4-fluoro-N-[(4-propoxyphenyl)methyl]aniline
CID 40650179
4-fluoro-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline
CID 53328518

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-4-[(4-fluoroanilino)methyl]aniline?
The IUPAC name of N-tert-butylsulfanyl-4-[(4-fluoroanilino)methyl]aniline (CID 59231337) is N-tert-butylsulfanyl-4-[(4-fluoroanilino)methyl]aniline.
What is the SMILES notation for N-tert-butylsulfanyl-4-[(4-fluoroanilino)methyl]aniline?
The canonical SMILES for N-tert-butylsulfanyl-4-[(4-fluoroanilino)methyl]aniline is CC(C)(C)SNc1ccc(CNc2ccc(F)cc2)cc1.
What is the InChIKey of N-tert-butylsulfanyl-4-[(4-fluoroanilino)methyl]aniline?
The InChIKey is FNSGVMHEUBSXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2S/c1-17(2,3)21-20-16-8-4-13(5-9-16)12-19-15-10-6-14(18)7-11-15/h4-11,19-20H,12H2,1-3H3.
What are the key properties of N-tert-butylsulfanyl-4-[(4-fluoroanilino)methyl]aniline?
N-tert-butylsulfanyl-4-[(4-fluoroanilino)methyl]aniline has a molecular weight of 304.43 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-4-[(4-fluoroanilino)methyl]aniline is sourced from PubChem (CID 59231337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).