2-(2,2-difluoro-2-phenylethyl)sulfanyl-6-methylaniline

C15H15F2NS — CID 116789633

IUPAC2-(2,2-difluoro-2-phenylethyl)sulfanyl-6-methylaniline
SMILESCc1cccc(SCC(F)(F)c2ccccc2)c1N
InChIInChI=1S/C15H15F2NS/c1-11-6-5-9-13(14(11)18)19-10-15(16,17)12-7-3-2-4-8-12/h2-9H,10,18H2,1H3
InChIKeyAFVCKZAJNBGCNM-UHFFFAOYSA-N
MW279.36 g/mol
LogP4.46
Rot. Bonds4

About 2-(2,2-difluoro-2-phenylethyl)sulfanyl-6-methylaniline

2-(2,2-difluoro-2-phenylethyl)sulfanyl-6-methylaniline (PubChem CID 116789633) has the molecular formula C15H15F2NS and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(2,2-difluoro-2-phenylethyl)sulfanyl-6-methylaniline.

Molecular Properties

Compound Name2-(2,2-difluoro-2-phenylethyl)sulfanyl-6-methylaniline
PubChem CID116789633
Molecular FormulaC15H15F2NS
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-(2,2-difluoro-2-phenylethyl)sulfanyl-6-methylaniline
SMILESCc1cccc(SCC(F)(F)c2ccccc2)c1N
InChIInChI=1S/C15H15F2NS/c1-11-6-5-9-13(14(11)18)19-10-15(16,17)12-7-3-2-4-8-12/h2-9H,10,18H2,1H3
InChIKeyAFVCKZAJNBGCNM-UHFFFAOYSA-N
XLogP4.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 54.46
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

1-(2-amino-3-methylphenyl)sulfanyl-2-methylbutan-2-ol
CID 114494332
2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline
CID 79146462
2-methyl-6-[2-(methylamino)ethylsulfanyl]aniline
CID 79147212
1-amino-3-(2-methylphenyl)sulfanyl-2-phenylpropan-2-ol
CID 64813417
2-methyl-6-(pyridin-2-ylmethylsulfanyl)aniline
CID 79146225
methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate
CID 115461023
1-[4-(2,2-difluoro-2-phenylethyl)sulfanylphenyl]-N-methylethanamine
CID 116790706
1-(2,2-difluoro-2-phenylethyl)sulfanylbutan-2-amine
CID 116789623
2-(cyclobutylmethylsulfanyl)-6-methylaniline
CID 79146458
2-[2-(ethylamino)ethylsulfanyl]-6-methylaniline
CID 79147132
2-methyl-6-pent-4-enylsulfanylaniline
CID 79146389
tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate
CID 79147155

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-2-phenylethyl)sulfanyl-6-methylaniline?
The IUPAC name of 2-(2,2-difluoro-2-phenylethyl)sulfanyl-6-methylaniline (CID 116789633) is 2-(2,2-difluoro-2-phenylethyl)sulfanyl-6-methylaniline.
What is the SMILES notation for 2-(2,2-difluoro-2-phenylethyl)sulfanyl-6-methylaniline?
The canonical SMILES for 2-(2,2-difluoro-2-phenylethyl)sulfanyl-6-methylaniline is Cc1cccc(SCC(F)(F)c2ccccc2)c1N.
What is the InChIKey of 2-(2,2-difluoro-2-phenylethyl)sulfanyl-6-methylaniline?
The InChIKey is AFVCKZAJNBGCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NS/c1-11-6-5-9-13(14(11)18)19-10-15(16,17)12-7-3-2-4-8-12/h2-9H,10,18H2,1H3.
What are the key properties of 2-(2,2-difluoro-2-phenylethyl)sulfanyl-6-methylaniline?
2-(2,2-difluoro-2-phenylethyl)sulfanyl-6-methylaniline has a molecular weight of 279.36 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-2-phenylethyl)sulfanyl-6-methylaniline is sourced from PubChem (CID 116789633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).