N-[(4-chloro-2-fluorophenyl)methyl]-2-ethylsulfanylaniline

C15H15ClFNS — CID 114842098

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-2-ethylsulfanylaniline
SMILESCCSc1ccccc1NCc1ccc(Cl)cc1F
InChIInChI=1S/C15H15ClFNS/c1-2-19-15-6-4-3-5-14(15)18-10-11-7-8-12(16)9-13(11)17/h3-9,18H,2,10H2,1H3
InChIKeyYEXFZHOFLQGFLE-UHFFFAOYSA-N
MW295.81 g/mol
LogP5.20
Rot. Bonds5

About N-[(4-chloro-2-fluorophenyl)methyl]-2-ethylsulfanylaniline

N-[(4-chloro-2-fluorophenyl)methyl]-2-ethylsulfanylaniline (PubChem CID 114842098) has the molecular formula C15H15ClFNS and a molecular weight of 295.81 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-2-ethylsulfanylaniline.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-2-ethylsulfanylaniline
PubChem CID114842098
Molecular FormulaC15H15ClFNS
Molecular Weight295.81 g/mol
Exact Mass295.06
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-2-ethylsulfanylaniline
SMILESCCSc1ccccc1NCc1ccc(Cl)cc1F
InChIInChI=1S/C15H15ClFNS/c1-2-19-15-6-4-3-5-14(15)18-10-11-7-8-12(16)9-13(11)17/h3-9,18H,2,10H2,1H3
InChIKeyYEXFZHOFLQGFLE-UHFFFAOYSA-N
XLogP5.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.81
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-2-methylsulfanylaniline
CID 43229972
2-ethylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63050545
N-[(4-chloro-2-fluorophenyl)methyl]-2-(methoxymethyl)aniline
CID 114841617
4-chloro-2-[(2-methylsulfanylanilino)methyl]phenol
CID 43683485
2-[2-[(5-chloro-2-fluorophenyl)methylamino]phenyl]sulfanylacetamide
CID 115762712
N-[(4-chloro-2-fluorophenyl)methyl]-2-methylpyridin-3-amine
CID 114842458
4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoroaniline
CID 114841331
N-[(2-bromo-4-fluorophenyl)methyl]-2-methylsulfanylaniline
CID 103610599
N-[(4-bromo-2-fluorophenyl)methyl]-2,4-dichloroaniline
CID 43242981
2-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline
CID 114053756
3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine
CID 114859428
N-[(2,4-dichlorophenyl)methyl]-2-methylaniline
CID 28557135

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-2-ethylsulfanylaniline?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-2-ethylsulfanylaniline (CID 114842098) is N-[(4-chloro-2-fluorophenyl)methyl]-2-ethylsulfanylaniline.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-2-ethylsulfanylaniline?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-2-ethylsulfanylaniline is CCSc1ccccc1NCc1ccc(Cl)cc1F.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-2-ethylsulfanylaniline?
The InChIKey is YEXFZHOFLQGFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNS/c1-2-19-15-6-4-3-5-14(15)18-10-11-7-8-12(16)9-13(11)17/h3-9,18H,2,10H2,1H3.
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-2-ethylsulfanylaniline?
N-[(4-chloro-2-fluorophenyl)methyl]-2-ethylsulfanylaniline has a molecular weight of 295.81 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-2-ethylsulfanylaniline is sourced from PubChem (CID 114842098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).