N-benzyl-N-[(4-fluorophenyl)methyl]-4-methylsulfanylaniline

C21H20FNS — CID 22036185

IUPACN-benzyl-N-[(4-fluorophenyl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(N(Cc2ccccc2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FNS/c1-24-21-13-11-20(12-14-21)23(15-17-5-3-2-4-6-17)16-18-7-9-19(22)10-8-18/h2-14H,15-16H2,1H3
InChIKeyIDZRLTQWRQLXDK-UHFFFAOYSA-N
MW337.46 g/mol
LogP5.75
Rot. Bonds6

About N-benzyl-N-[(4-fluorophenyl)methyl]-4-methylsulfanylaniline

N-benzyl-N-[(4-fluorophenyl)methyl]-4-methylsulfanylaniline (PubChem CID 22036185) has the molecular formula C21H20FNS and a molecular weight of 337.46 g/mol. Its IUPAC name is N-benzyl-N-[(4-fluorophenyl)methyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-benzyl-N-[(4-fluorophenyl)methyl]-4-methylsulfanylaniline
PubChem CID22036185
Molecular FormulaC21H20FNS
Molecular Weight337.46 g/mol
Exact Mass337.13
IUPAC NameN-benzyl-N-[(4-fluorophenyl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(N(Cc2ccccc2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FNS/c1-24-21-13-11-20(12-14-21)23(15-17-5-3-2-4-6-17)16-18-7-9-19(22)10-8-18/h2-14H,15-16H2,1H3
InChIKeyIDZRLTQWRQLXDK-UHFFFAOYSA-N
XLogP5.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-N-but-2-ynyl-4-fluoroaniline
CID 135079932
N,N-dibenzylaniline
CID 139071697
N,N-bis[(4-fluorophenyl)methyl]-1-phenylmethanamine
CID 15526238
1-benzyl-4-methylsulfanylbenzene
CID 23524923
N,N-dibenzyl-4-(2,2,2-trifluoroethyl)aniline
CID 142549273
N-[(4-fluorophenyl)methyl]-4-methylsulfanyl-N-(4-methylsulfonylphenyl)aniline
CID 21036352
4-[[N-[(4-fluorophenyl)methyl]anilino]methyl]benzamide
CID 11371049
1-benzyl-1-(4-fluorophenyl)hydrazine
CID 23043086
1-benzyl-4-methylsulfanylbenzene;ethene
CID 144850649
4-methoxy-N-(2-methylpropyl)-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 154621249
N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 49237408
4-ethyl-N-(4-fluorophenyl)-N-phenylaniline
CID 154721984

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(4-fluorophenyl)methyl]-4-methylsulfanylaniline?
The IUPAC name of N-benzyl-N-[(4-fluorophenyl)methyl]-4-methylsulfanylaniline (CID 22036185) is N-benzyl-N-[(4-fluorophenyl)methyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-benzyl-N-[(4-fluorophenyl)methyl]-4-methylsulfanylaniline?
The canonical SMILES for N-benzyl-N-[(4-fluorophenyl)methyl]-4-methylsulfanylaniline is CSc1ccc(N(Cc2ccccc2)Cc2ccc(F)cc2)cc1.
What is the InChIKey of N-benzyl-N-[(4-fluorophenyl)methyl]-4-methylsulfanylaniline?
The InChIKey is IDZRLTQWRQLXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNS/c1-24-21-13-11-20(12-14-21)23(15-17-5-3-2-4-6-17)16-18-7-9-19(22)10-8-18/h2-14H,15-16H2,1H3.
What are the key properties of N-benzyl-N-[(4-fluorophenyl)methyl]-4-methylsulfanylaniline?
N-benzyl-N-[(4-fluorophenyl)methyl]-4-methylsulfanylaniline has a molecular weight of 337.46 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(4-fluorophenyl)methyl]-4-methylsulfanylaniline is sourced from PubChem (CID 22036185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).