3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline

C14H13ClFNS — CID 79141845

IUPAC3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline
SMILESCc1ccc(N)cc1SCc1ccc(F)cc1Cl
InChIInChI=1S/C14H13ClFNS/c1-9-2-5-12(17)7-14(9)18-8-10-3-4-11(16)6-13(10)15/h2-7H,8,17H2,1H3
InChIKeyYLCNZBVIZJCNFF-UHFFFAOYSA-N
MW281.78 g/mol
LogP4.66
Rot. Bonds3

About 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline

3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline (PubChem CID 79141845) has the molecular formula C14H13ClFNS and a molecular weight of 281.78 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline
PubChem CID79141845
Molecular FormulaC14H13ClFNS
Molecular Weight281.78 g/mol
Exact Mass281.04
IUPAC Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline
SMILESCc1ccc(N)cc1SCc1ccc(F)cc1Cl
InChIInChI=1S/C14H13ClFNS/c1-9-2-5-12(17)7-14(9)18-8-10-3-4-11(16)6-13(10)15/h2-7H,8,17H2,1H3
InChIKeyYLCNZBVIZJCNFF-UHFFFAOYSA-N
XLogP4.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 54.66
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

3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline
CID 79133644
2-(5-amino-2-methylphenyl)sulfanyl-N-(2-chloro-4-fluorophenyl)acetamide
CID 79130440
3-[(2-chloro-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81184033
3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79141939
5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346132
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methylaniline
CID 79141954
3-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-methylaniline
CID 79141855
2-chloro-4-fluoroaniline;3-chloro-4-methylaniline
CID 70284681
4-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline
CID 79140875
5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 63090805
1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene
CID 4295592
1-[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]ethanamine
CID 64661930

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline (CID 79141845) is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline is Cc1ccc(N)cc1SCc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline?
The InChIKey is YLCNZBVIZJCNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNS/c1-9-2-5-12(17)7-14(9)18-8-10-3-4-11(16)6-13(10)15/h2-7H,8,17H2,1H3.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline?
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline has a molecular weight of 281.78 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline is sourced from PubChem (CID 79141845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).