N-[(4-ethoxyphenyl)methyl]-3-fluoro-4-methylsulfanylaniline

C16H18FNOS — CID 22036163

IUPACN-[(4-ethoxyphenyl)methyl]-3-fluoro-4-methylsulfanylaniline
SMILESCCOc1ccc(CNc2ccc(SC)c(F)c2)cc1
InChIInChI=1S/C16H18FNOS/c1-3-19-14-7-4-12(5-8-14)11-18-13-6-9-16(20-2)15(17)10-13/h4-10,18H,3,11H2,1-2H3
InChIKeyFFSXSBLPHWHULE-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.56
Rot. Bonds6

About N-[(4-ethoxyphenyl)methyl]-3-fluoro-4-methylsulfanylaniline

N-[(4-ethoxyphenyl)methyl]-3-fluoro-4-methylsulfanylaniline (PubChem CID 22036163) has the molecular formula C16H18FNOS and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-3-fluoro-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-3-fluoro-4-methylsulfanylaniline
PubChem CID22036163
Molecular FormulaC16H18FNOS
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC NameN-[(4-ethoxyphenyl)methyl]-3-fluoro-4-methylsulfanylaniline
SMILESCCOc1ccc(CNc2ccc(SC)c(F)c2)cc1
InChIInChI=1S/C16H18FNOS/c1-3-19-14-7-4-12(5-8-14)11-18-13-6-9-16(20-2)15(17)10-13/h4-10,18H,3,11H2,1-2H3
InChIKeyFFSXSBLPHWHULE-UHFFFAOYSA-N
XLogP4.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-Fluorophenyl)[2-(4-methoxyphenyl)-1-methylethyl]amine
CID 2848284
4-[(E)-2-[4-(6-fluorohexoxy)phenyl]ethenyl]-N-methylaniline
CID 45485177
N-(4-Fluorophenyl)-4-methoxybenzenemethanamine
CID 4590297
4-[(4-Methoxybenzyl)amino]benzenesulfonamide
CID 834412
4-[(4-Ethoxybenzyl)amino]benzenesulfonamide
CID 935117
N-[2-(allyloxy)benzyl]-3-fluoroaniline
CID 2245161
(4-Fluorophenyl)[3-(4-methoxyphenyl)-1-methylpropyl]amine
CID 2847571
(3-Fluorophenyl)[3-(4-methoxyphenyl)-1-methylpropyl]amine
CID 2848238
N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline;oxalic acid
CID 16189335
4-[(E)-2-[4-(4-fluorobutoxy)phenyl]ethenyl]-N-methylaniline
CID 45485172
4-[(E)-2-[4-(8-fluorooctoxy)phenyl]ethenyl]-N-methylaniline
CID 45485173
4-[(4-Phenylmethoxyphenyl)methylamino]benzenesulfonamide
CID 49929067

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-3-fluoro-4-methylsulfanylaniline?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-3-fluoro-4-methylsulfanylaniline (CID 22036163) is N-[(4-ethoxyphenyl)methyl]-3-fluoro-4-methylsulfanylaniline.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-3-fluoro-4-methylsulfanylaniline?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-3-fluoro-4-methylsulfanylaniline is CCOc1ccc(CNc2ccc(SC)c(F)c2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-3-fluoro-4-methylsulfanylaniline?
The InChIKey is FFSXSBLPHWHULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS/c1-3-19-14-7-4-12(5-8-14)11-18-13-6-9-16(20-2)15(17)10-13/h4-10,18H,3,11H2,1-2H3.
What are the key properties of N-[(4-ethoxyphenyl)methyl]-3-fluoro-4-methylsulfanylaniline?
N-[(4-ethoxyphenyl)methyl]-3-fluoro-4-methylsulfanylaniline has a molecular weight of 291.39 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-3-fluoro-4-methylsulfanylaniline is sourced from PubChem (CID 22036163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).