5-amino-2-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile

C14H9F3N2S — CID 2737738

IUPAC5-amino-2-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile
SMILESN#Cc1cc(N)ccc1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N2S/c15-14(16,17)10-2-1-3-12(7-10)20-13-5-4-11(19)6-9(13)8-18/h1-7H,19H2
InChIKeyUIXJHGHFWHSBEZ-UHFFFAOYSA-N
MW294.30 g/mol
LogP4.31
Rot. Bonds2

About 5-amino-2-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile

5-amino-2-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile (PubChem CID 2737738) has the molecular formula C14H9F3N2S and a molecular weight of 294.30 g/mol. Its IUPAC name is 5-amino-2-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile.

Molecular Properties

Compound Name5-amino-2-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile
PubChem CID2737738
Molecular FormulaC14H9F3N2S
Molecular Weight294.30 g/mol
Exact Mass294.04
IUPAC Name5-amino-2-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile
SMILESN#Cc1cc(N)ccc1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N2S/c15-14(16,17)10-2-1-3-12(7-10)20-13-5-4-11(19)6-9(13)8-18/h1-7H,19H2
InChIKeyUIXJHGHFWHSBEZ-UHFFFAOYSA-N
XLogP4.31
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-amino-2-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile?
The IUPAC name of 5-amino-2-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile (CID 2737738) is 5-amino-2-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile.
What is the SMILES notation for 5-amino-2-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile?
The canonical SMILES for 5-amino-2-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile is N#Cc1cc(N)ccc1Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-amino-2-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile?
The InChIKey is UIXJHGHFWHSBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2S/c15-14(16,17)10-2-1-3-12(7-10)20-13-5-4-11(19)6-9(13)8-18/h1-7H,19H2.
What are the key properties of 5-amino-2-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile?
5-amino-2-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile has a molecular weight of 294.30 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile is sourced from PubChem (CID 2737738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).