6-chloro-N-(4,4,4-trifluorobutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine

C13H15ClF3NS — CID 103779219

IUPAC6-chloro-N-(4,4,4-trifluorobutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(CC(F)(F)F)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C13H15ClF3NS/c1-8(7-13(15,16)17)18-11-4-5-19-12-3-2-9(14)6-10(11)12/h2-3,6,8,11,18H,4-5,7H2,1H3
InChIKeyGMURPKPHUFPDLW-UHFFFAOYSA-N
MW309.78 g/mol
LogP4.81
Rot. Bonds3

About 6-chloro-N-(4,4,4-trifluorobutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine

6-chloro-N-(4,4,4-trifluorobutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 103779219) has the molecular formula C13H15ClF3NS and a molecular weight of 309.78 g/mol. Its IUPAC name is 6-chloro-N-(4,4,4-trifluorobutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-(4,4,4-trifluorobutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID103779219
Molecular FormulaC13H15ClF3NS
Molecular Weight309.78 g/mol
Exact Mass309.06
IUPAC Name6-chloro-N-(4,4,4-trifluorobutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(CC(F)(F)F)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C13H15ClF3NS/c1-8(7-13(15,16)17)18-11-4-5-19-12-3-2-9(14)6-10(11)12/h2-3,6,8,11,18H,4-5,7H2,1H3
InChIKeyGMURPKPHUFPDLW-UHFFFAOYSA-N
XLogP4.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4,4,4-trifluorobutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-(4,4,4-trifluorobutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine (CID 103779219) is 6-chloro-N-(4,4,4-trifluorobutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-(4,4,4-trifluorobutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-(4,4,4-trifluorobutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine is CC(CC(F)(F)F)NC1CCSc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N-(4,4,4-trifluorobutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is GMURPKPHUFPDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NS/c1-8(7-13(15,16)17)18-11-4-5-19-12-3-2-9(14)6-10(11)12/h2-3,6,8,11,18H,4-5,7H2,1H3.
What are the key properties of 6-chloro-N-(4,4,4-trifluorobutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-(4,4,4-trifluorobutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 309.78 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4,4,4-trifluorobutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 103779219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).