4-[(Z)-1-amino-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]sulfanylaniline

C16H15F3N2S — CID 141431653

IUPAC4-[(Z)-1-amino-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]sulfanylaniline
SMILESC/C(=C(\N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H15F3N2S/c1-10(13-4-2-3-5-14(13)16(17,18)19)15(21)22-12-8-6-11(20)7-9-12/h2-9H,20-21H2,1H3/b15-10-
InChIKeyDBMBUARYDSNTLJ-GDNBJRDFSA-N
MW324.37 g/mol
LogP4.73
Rot. Bonds3

About 4-[(Z)-1-amino-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]sulfanylaniline

4-[(Z)-1-amino-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]sulfanylaniline (PubChem CID 141431653) has the molecular formula C16H15F3N2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 4-[(Z)-1-amino-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]sulfanylaniline.

Molecular Properties

Compound Name4-[(Z)-1-amino-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]sulfanylaniline
PubChem CID141431653
Molecular FormulaC16H15F3N2S
Molecular Weight324.37 g/mol
Exact Mass324.09
IUPAC Name4-[(Z)-1-amino-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]sulfanylaniline
SMILESC/C(=C(\N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H15F3N2S/c1-10(13-4-2-3-5-14(13)16(17,18)19)15(21)22-12-8-6-11(20)7-9-12/h2-9H,20-21H2,1H3/b15-10-
InChIKeyDBMBUARYDSNTLJ-GDNBJRDFSA-N
XLogP4.73
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 54.73
H-Bond Donors ≤ 52
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 4-[(Z)-1-amino-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]sulfanylaniline?
The IUPAC name of 4-[(Z)-1-amino-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]sulfanylaniline (CID 141431653) is 4-[(Z)-1-amino-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]sulfanylaniline.
What is the SMILES notation for 4-[(Z)-1-amino-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]sulfanylaniline?
The canonical SMILES for 4-[(Z)-1-amino-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]sulfanylaniline is C/C(=C(\N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-[(Z)-1-amino-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]sulfanylaniline?
The InChIKey is DBMBUARYDSNTLJ-GDNBJRDFSA-N. The full InChI is InChI=1S/C16H15F3N2S/c1-10(13-4-2-3-5-14(13)16(17,18)19)15(21)22-12-8-6-11(20)7-9-12/h2-9H,20-21H2,1H3/b15-10-.
What are the key properties of 4-[(Z)-1-amino-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]sulfanylaniline?
4-[(Z)-1-amino-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]sulfanylaniline has a molecular weight of 324.37 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-amino-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]sulfanylaniline is sourced from PubChem (CID 141431653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).