2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(fluoromethyl)aniline

C16H19FN2S — CID 10017115

IUPAC2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(fluoromethyl)aniline
SMILESCN(C)Cc1ccccc1Sc1ccc(CF)cc1N
InChIInChI=1S/C16H19FN2S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,10-11,18H2,1-2H3
InChIKeyOTCJLGGVKHCDCO-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.95
Rot. Bonds5

About 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(fluoromethyl)aniline

2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(fluoromethyl)aniline (PubChem CID 10017115) has the molecular formula C16H19FN2S and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(fluoromethyl)aniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(fluoromethyl)aniline
PubChem CID10017115
Molecular FormulaC16H19FN2S
Molecular Weight290.41 g/mol
Exact Mass290.13
IUPAC Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(fluoromethyl)aniline
SMILESCN(C)Cc1ccccc1Sc1ccc(CF)cc1N
InChIInChI=1S/C16H19FN2S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,10-11,18H2,1-2H3
InChIKeyOTCJLGGVKHCDCO-UHFFFAOYSA-N
XLogP3.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(fluoromethyl)aniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(fluoromethyl)aniline (CID 10017115) is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(fluoromethyl)aniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(fluoromethyl)aniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(fluoromethyl)aniline is CN(C)Cc1ccccc1Sc1ccc(CF)cc1N.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(fluoromethyl)aniline?
The InChIKey is OTCJLGGVKHCDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,10-11,18H2,1-2H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(fluoromethyl)aniline?
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(fluoromethyl)aniline has a molecular weight of 290.41 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(fluoromethyl)aniline is sourced from PubChem (CID 10017115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).