1-[4-(2,2-difluoro-2-phenylethyl)sulfanylphenyl]-N-methylethanamine

C17H19F2NS — CID 116790706

IUPAC1-[4-(2,2-difluoro-2-phenylethyl)sulfanylphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(SCC(F)(F)c2ccccc2)cc1
InChIInChI=1S/C17H19F2NS/c1-13(20-2)14-8-10-16(11-9-14)21-12-17(18,19)15-6-4-3-5-7-15/h3-11,13,20H,12H2,1-2H3
InChIKeyRRZPMJCFCIFDLP-UHFFFAOYSA-N
MW307.41 g/mol
LogP4.85
Rot. Bonds6

About 1-[4-(2,2-difluoro-2-phenylethyl)sulfanylphenyl]-N-methylethanamine

1-[4-(2,2-difluoro-2-phenylethyl)sulfanylphenyl]-N-methylethanamine (PubChem CID 116790706) has the molecular formula C17H19F2NS and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-[4-(2,2-difluoro-2-phenylethyl)sulfanylphenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-(2,2-difluoro-2-phenylethyl)sulfanylphenyl]-N-methylethanamine
PubChem CID116790706
Molecular FormulaC17H19F2NS
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name1-[4-(2,2-difluoro-2-phenylethyl)sulfanylphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(SCC(F)(F)c2ccccc2)cc1
InChIInChI=1S/C17H19F2NS/c1-13(20-2)14-8-10-16(11-9-14)21-12-17(18,19)15-6-4-3-5-7-15/h3-11,13,20H,12H2,1-2H3
InChIKeyRRZPMJCFCIFDLP-UHFFFAOYSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2-fluoroethylsulfanyl)phenyl]-N-methylethanamine
CID 80695811
ethane;N-methyl-1-phenylethanamine
CID 91444453
1-[4-(ethoxymethylsulfanyl)phenyl]-N-methylethanamine
CID 65366968
N-methyl-1-[3-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanamine
CID 64661334
1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-2-yl]-N-methylethanamine
CID 116790170
N-methyl-1-(4-pentan-2-ylsulfanylphenyl)ethanamine
CID 107887917
1-[4-(2-methoxyphenyl)sulfanylphenyl]-N-methylethanamine
CID 61290166
2-(2,2-difluoro-2-phenylethyl)sulfanyl-6-methylaniline
CID 116789633
1-[4-(2-chlorophenyl)sulfanylphenyl]-N-methylethanamine
CID 43286279
carbon dioxide;N-methyl-1-phenylethanamine
CID 91452394
1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]-N-methylpropan-1-amine
CID 116790177
N-methyl-1-[4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 55112738

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoro-2-phenylethyl)sulfanylphenyl]-N-methylethanamine?
The IUPAC name of 1-[4-(2,2-difluoro-2-phenylethyl)sulfanylphenyl]-N-methylethanamine (CID 116790706) is 1-[4-(2,2-difluoro-2-phenylethyl)sulfanylphenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-(2,2-difluoro-2-phenylethyl)sulfanylphenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-(2,2-difluoro-2-phenylethyl)sulfanylphenyl]-N-methylethanamine is CNC(C)c1ccc(SCC(F)(F)c2ccccc2)cc1.
What is the InChIKey of 1-[4-(2,2-difluoro-2-phenylethyl)sulfanylphenyl]-N-methylethanamine?
The InChIKey is RRZPMJCFCIFDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NS/c1-13(20-2)14-8-10-16(11-9-14)21-12-17(18,19)15-6-4-3-5-7-15/h3-11,13,20H,12H2,1-2H3.
What are the key properties of 1-[4-(2,2-difluoro-2-phenylethyl)sulfanylphenyl]-N-methylethanamine?
1-[4-(2,2-difluoro-2-phenylethyl)sulfanylphenyl]-N-methylethanamine has a molecular weight of 307.41 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoro-2-phenylethyl)sulfanylphenyl]-N-methylethanamine is sourced from PubChem (CID 116790706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).