N-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine

C15H12F3NS — CID 62815698

IUPACN-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1cc(F)c(NC2CCSc3ccccc32)cc1F
InChIInChI=1S/C15H12F3NS/c16-10-7-12(18)14(8-11(10)17)19-13-5-6-20-15-4-2-1-3-9(13)15/h1-4,7-8,13,19H,5-6H2
InChIKeyFQPUMRKMNXUOGE-UHFFFAOYSA-N
MW295.33 g/mol
LogP4.75
Rot. Bonds2

About N-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine

N-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 62815698) has the molecular formula C15H12F3NS and a molecular weight of 295.33 g/mol. Its IUPAC name is N-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID62815698
Molecular FormulaC15H12F3NS
Molecular Weight295.33 g/mol
Exact Mass295.06
IUPAC NameN-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1cc(F)c(NC2CCSc3ccccc32)cc1F
InChIInChI=1S/C15H12F3NS/c16-10-7-12(18)14(8-11(10)17)19-13-5-6-20-15-4-2-1-3-9(13)15/h1-4,7-8,13,19H,5-6H2
InChIKeyFQPUMRKMNXUOGE-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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 62815698) is N-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine is Fc1cc(F)c(NC2CCSc3ccccc32)cc1F.
What is the InChIKey of N-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is FQPUMRKMNXUOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NS/c16-10-7-12(18)14(8-11(10)17)19-13-5-6-20-15-4-2-1-3-9(13)15/h1-4,7-8,13,19H,5-6H2.
What are the key properties of N-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
N-(2,4,5-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-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 62815698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).