N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-amine

C16H14F3NS — CID 43107429

IUPACN-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESFC(F)(F)c1ccc(NC2CCSc3ccccc32)cc1
InChIInChI=1S/C16H14F3NS/c17-16(18,19)11-5-7-12(8-6-11)20-14-9-10-21-15-4-2-1-3-13(14)15/h1-8,14,20H,9-10H2
InChIKeyRQVBQRNTXGOUOJ-UHFFFAOYSA-N
MW309.36 g/mol
LogP5.35
Rot. Bonds2

About N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-amine

N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43107429) has the molecular formula C16H14F3NS and a molecular weight of 309.36 g/mol. Its IUPAC name is N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43107429
Molecular FormulaC16H14F3NS
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC NameN-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESFC(F)(F)c1ccc(NC2CCSc3ccccc32)cc1
InChIInChI=1S/C16H14F3NS/c17-16(18,19)11-5-7-12(8-6-11)20-14-9-10-21-15-4-2-1-3-13(14)15/h1-8,14,20H,9-10H2
InChIKeyRQVBQRNTXGOUOJ-UHFFFAOYSA-N
XLogP5.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.36
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 43107429) is N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-amine is FC(F)(F)c1ccc(NC2CCSc3ccccc32)cc1.
What is the InChIKey of N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is RQVBQRNTXGOUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NS/c17-16(18,19)11-5-7-12(8-6-11)20-14-9-10-21-15-4-2-1-3-13(14)15/h1-8,14,20H,9-10H2.
What are the key properties of N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 309.36 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43107429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).