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

C14H13ClFNS — CID 112652428

IUPAC3-[(2-chloro-3-fluorophenyl)methylsulfanyl]-2-methylaniline
SMILESCc1c(N)cccc1SCc1cccc(F)c1Cl
InChIInChI=1S/C14H13ClFNS/c1-9-12(17)6-3-7-13(9)18-8-10-4-2-5-11(16)14(10)15/h2-7H,8,17H2,1H3
InChIKeyINIMTVDTYQYVAK-UHFFFAOYSA-N
MW281.78 g/mol
LogP4.66
Rot. Bonds3

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

3-[(2-chloro-3-fluorophenyl)methylsulfanyl]-2-methylaniline (PubChem CID 112652428) has the molecular formula C14H13ClFNS and a molecular weight of 281.78 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorophenyl)methylsulfanyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorophenyl)methylsulfanyl]-2-methylaniline
PubChem CID112652428
Molecular FormulaC14H13ClFNS
Molecular Weight281.78 g/mol
Exact Mass281.04
IUPAC Name3-[(2-chloro-3-fluorophenyl)methylsulfanyl]-2-methylaniline
SMILESCc1c(N)cccc1SCc1cccc(F)c1Cl
InChIInChI=1S/C14H13ClFNS/c1-9-12(17)6-3-7-13(9)18-8-10-4-2-5-11(16)14(10)15/h2-7H,8,17H2,1H3
InChIKeyINIMTVDTYQYVAK-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-[(3-chloro-4-fluorophenyl)methylsulfanyl]-2-methylaniline
CID 103038237
4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
CID 112652436
3-[(4-ethylphenyl)methylsulfanyl]-2-methylaniline
CID 79143941
3-(2-fluorophenyl)sulfanyl-2-methylaniline
CID 63063967
2-[(2,3-difluorophenyl)methylsulfanyl]-4-methylaniline
CID 79142132
4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 79143661
(3-amino-2-methylphenyl)sulfanylmethyl-trifluoroboranuide
CID 79140677
2-[(2-chloro-3-fluorophenyl)methylsulfanyl]ethanamine
CID 112652394
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 2780046
2-methyl-3-methylsulfanylaniline
CID 18408360
2-[(2-chloro-3-fluorophenyl)methoxy]-3-methylaniline
CID 112651692
1-(2-chloro-3-fluorophenyl)-3-(3,5-dimethylphenyl)propan-2-amine
CID 115983731

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorophenyl)methylsulfanyl]-2-methylaniline?
The IUPAC name of 3-[(2-chloro-3-fluorophenyl)methylsulfanyl]-2-methylaniline (CID 112652428) is 3-[(2-chloro-3-fluorophenyl)methylsulfanyl]-2-methylaniline.
What is the SMILES notation for 3-[(2-chloro-3-fluorophenyl)methylsulfanyl]-2-methylaniline?
The canonical SMILES for 3-[(2-chloro-3-fluorophenyl)methylsulfanyl]-2-methylaniline is Cc1c(N)cccc1SCc1cccc(F)c1Cl.
What is the InChIKey of 3-[(2-chloro-3-fluorophenyl)methylsulfanyl]-2-methylaniline?
The InChIKey is INIMTVDTYQYVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNS/c1-9-12(17)6-3-7-13(9)18-8-10-4-2-5-11(16)14(10)15/h2-7H,8,17H2,1H3.
What are the key properties of 3-[(2-chloro-3-fluorophenyl)methylsulfanyl]-2-methylaniline?
3-[(2-chloro-3-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-[(2-chloro-3-fluorophenyl)methylsulfanyl]-2-methylaniline is sourced from PubChem (CID 112652428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).