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

C14H13ClFNS — CID 103038237

IUPAC3-[(3-chloro-4-fluorophenyl)methylsulfanyl]-2-methylaniline
SMILESCc1c(N)cccc1SCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H13ClFNS/c1-9-13(17)3-2-4-14(9)18-8-10-5-6-12(16)11(15)7-10/h2-7H,8,17H2,1H3
InChIKeySPEIYYFSIMAJCW-UHFFFAOYSA-N
MW281.78 g/mol
LogP4.66
Rot. Bonds3

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

3-[(3-chloro-4-fluorophenyl)methylsulfanyl]-2-methylaniline (PubChem CID 103038237) has the molecular formula C14H13ClFNS and a molecular weight of 281.78 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methylsulfanyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methylsulfanyl]-2-methylaniline
PubChem CID103038237
Molecular FormulaC14H13ClFNS
Molecular Weight281.78 g/mol
Exact Mass281.04
IUPAC Name3-[(3-chloro-4-fluorophenyl)methylsulfanyl]-2-methylaniline
SMILESCc1c(N)cccc1SCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H13ClFNS/c1-9-13(17)3-2-4-14(9)18-8-10-5-6-12(16)11(15)7-10/h2-7H,8,17H2,1H3
InChIKeySPEIYYFSIMAJCW-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-[(4-ethylphenyl)methylsulfanyl]-2-methylaniline
CID 79143941
3-[(2-chloro-3-fluorophenyl)methylsulfanyl]-2-methylaniline
CID 112652428
4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline
CID 114089214
3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile
CID 79144003
2-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylaniline
CID 79146565
2-chloro-4-[(4-chlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 91657109
(3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate
CID 103040739
5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline
CID 54977783
4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79143782
3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline
CID 55220354
1-(3-chloro-4-fluorophenyl)propan-2-amine
CID 55254568
2-[(4-chlorophenyl)methylsulfanyl]-4-fluoroaniline
CID 79147531

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylsulfanyl]-2-methylaniline?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylsulfanyl]-2-methylaniline (CID 103038237) is 3-[(3-chloro-4-fluorophenyl)methylsulfanyl]-2-methylaniline.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methylsulfanyl]-2-methylaniline?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methylsulfanyl]-2-methylaniline is Cc1c(N)cccc1SCc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methylsulfanyl]-2-methylaniline?
The InChIKey is SPEIYYFSIMAJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNS/c1-9-13(17)3-2-4-14(9)18-8-10-5-6-12(16)11(15)7-10/h2-7H,8,17H2,1H3.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methylsulfanyl]-2-methylaniline?
3-[(3-chloro-4-fluorophenyl)methylsulfanyl]-2-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-[(3-chloro-4-fluorophenyl)methylsulfanyl]-2-methylaniline is sourced from PubChem (CID 103038237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).