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

C16H17F3N2S — CID 3302814

IUPAC2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(trifluoromethyl)aniline
SMILESCN(C)Cc1ccccc1Sc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C16H17F3N2S/c1-21(2)10-11-5-3-4-6-14(11)22-15-8-7-12(9-13(15)20)16(17,18)19/h3-9H,10,20H2,1-2H3
InChIKeyJJAUMTXFZLAGOI-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.50
Rot. Bonds4

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

2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(trifluoromethyl)aniline (PubChem CID 3302814) has the molecular formula C16H17F3N2S and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(trifluoromethyl)aniline
PubChem CID3302814
Molecular FormulaC16H17F3N2S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(trifluoromethyl)aniline
SMILESCN(C)Cc1ccccc1Sc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C16H17F3N2S/c1-21(2)10-11-5-3-4-6-14(11)22-15-8-7-12(9-13(15)20)16(17,18)19/h3-9H,10,20H2,1-2H3
InChIKeyJJAUMTXFZLAGOI-UHFFFAOYSA-N
XLogP4.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.50
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-(trifluoromethyl)aniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(trifluoromethyl)aniline (CID 3302814) is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(trifluoromethyl)aniline is CN(C)Cc1ccccc1Sc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(trifluoromethyl)aniline?
The InChIKey is JJAUMTXFZLAGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2S/c1-21(2)10-11-5-3-4-6-14(11)22-15-8-7-12(9-13(15)20)16(17,18)19/h3-9H,10,20H2,1-2H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(trifluoromethyl)aniline?
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(trifluoromethyl)aniline has a molecular weight of 326.39 g/mol, XLogP of 4.50, 4 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-(trifluoromethyl)aniline is sourced from PubChem (CID 3302814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).