N-(2-chloro-4-fluorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine

C15H12ClF2NS — CID 43774015

IUPACN-(2-chloro-4-fluorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1ccc(NC2CCSc3c(F)cccc32)c(Cl)c1
InChIInChI=1S/C15H12ClF2NS/c16-11-8-9(17)4-5-14(11)19-13-6-7-20-15-10(13)2-1-3-12(15)18/h1-5,8,13,19H,6-7H2
InChIKeyRGBVYJQCFCQPAS-UHFFFAOYSA-N
MW311.78 g/mol
LogP5.27
Rot. Bonds2

About N-(2-chloro-4-fluorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine

N-(2-chloro-4-fluorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43774015) has the molecular formula C15H12ClF2NS and a molecular weight of 311.78 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43774015
Molecular FormulaC15H12ClF2NS
Molecular Weight311.78 g/mol
Exact Mass311.03
IUPAC NameN-(2-chloro-4-fluorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1ccc(NC2CCSc3c(F)cccc32)c(Cl)c1
InChIInChI=1S/C15H12ClF2NS/c16-11-8-9(17)4-5-14(11)19-13-6-7-20-15-10(13)2-1-3-12(15)18/h1-5,8,13,19H,6-7H2
InChIKeyRGBVYJQCFCQPAS-UHFFFAOYSA-N
XLogP5.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.78
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine (CID 43774015) is N-(2-chloro-4-fluorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine is Fc1ccc(NC2CCSc3c(F)cccc32)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is RGBVYJQCFCQPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NS/c16-11-8-9(17)4-5-14(11)19-13-6-7-20-15-10(13)2-1-3-12(15)18/h1-5,8,13,19H,6-7H2.
What are the key properties of N-(2-chloro-4-fluorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
N-(2-chloro-4-fluorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 311.78 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43774015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).