N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

C17H17ClFNS — CID 82991599

IUPACN-[1-(4-chloro-3-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCSc2ccccc21)c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H17ClFNS/c1-11(12-6-7-14(18)15(19)10-12)20-16-8-9-21-17-5-3-2-4-13(16)17/h2-7,10-11,16,20H,8-9H2,1H3
InChIKeyCTEYWSLGISZHQB-UHFFFAOYSA-N
MW321.85 g/mol
LogP5.37
Rot. Bonds3

About N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 82991599) has the molecular formula C17H17ClFNS and a molecular weight of 321.85 g/mol. Its IUPAC name is N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[1-(4-chloro-3-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID82991599
Molecular FormulaC17H17ClFNS
Molecular Weight321.85 g/mol
Exact Mass321.08
IUPAC NameN-[1-(4-chloro-3-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCSc2ccccc21)c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H17ClFNS/c1-11(12-6-7-14(18)15(19)10-12)20-16-8-9-21-17-5-3-2-4-13(16)17/h2-7,10-11,16,20H,8-9H2,1H3
InChIKeyCTEYWSLGISZHQB-UHFFFAOYSA-N
XLogP5.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.85
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 82991599) is N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is CC(NC1CCSc2ccccc21)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is CTEYWSLGISZHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNS/c1-11(12-6-7-14(18)15(19)10-12)20-16-8-9-21-17-5-3-2-4-13(16)17/h2-7,10-11,16,20H,8-9H2,1H3.
What are the key properties of N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 321.85 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 82991599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).