N-(2,3,4-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine

C15H12F3NS — CID 43192531

IUPACN-(2,3,4-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1ccc(NC2CCSc3ccccc32)c(F)c1F
InChIInChI=1S/C15H12F3NS/c16-10-5-6-12(15(18)14(10)17)19-11-7-8-20-13-4-2-1-3-9(11)13/h1-6,11,19H,7-8H2
InChIKeyTXMGUBFDZMDUBU-UHFFFAOYSA-N
MW295.33 g/mol
LogP4.75
Rot. Bonds2

About N-(2,3,4-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine

N-(2,3,4-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43192531) has the molecular formula C15H12F3NS and a molecular weight of 295.33 g/mol. Its IUPAC name is N-(2,3,4-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(2,3,4-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43192531
Molecular FormulaC15H12F3NS
Molecular Weight295.33 g/mol
Exact Mass295.06
IUPAC NameN-(2,3,4-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1ccc(NC2CCSc3ccccc32)c(F)c1F
InChIInChI=1S/C15H12F3NS/c16-10-5-6-12(15(18)14(10)17)19-11-7-8-20-13-4-2-1-3-9(11)13/h1-6,11,19H,7-8H2
InChIKeyTXMGUBFDZMDUBU-UHFFFAOYSA-N
XLogP4.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-(2,3,4-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine 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 N-(2,3,4-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(2,3,4-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 43192531) is N-(2,3,4-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(2,3,4-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(2,3,4-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine is Fc1ccc(NC2CCSc3ccccc32)c(F)c1F.
What is the InChIKey of N-(2,3,4-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is TXMGUBFDZMDUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NS/c16-10-5-6-12(15(18)14(10)17)19-11-7-8-20-13-4-2-1-3-9(11)13/h1-6,11,19H,7-8H2.
What are the key properties of N-(2,3,4-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
N-(2,3,4-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 295.33 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43192531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).