N-[1-(4-bromophenyl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine

C17H17BrFNS — CID 43685538

IUPACN-[1-(4-bromophenyl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCSc2ccc(F)cc21)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrFNS/c1-11(12-2-4-13(18)5-3-12)20-16-8-9-21-17-7-6-14(19)10-15(16)17/h2-7,10-11,16,20H,8-9H2,1H3
InChIKeyOFJKSESIDUCASW-UHFFFAOYSA-N
MW366.30 g/mol
LogP5.48
Rot. Bonds3

About N-[1-(4-bromophenyl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine

N-[1-(4-bromophenyl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43685538) has the molecular formula C17H17BrFNS and a molecular weight of 366.30 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43685538
Molecular FormulaC17H17BrFNS
Molecular Weight366.30 g/mol
Exact Mass365.02
IUPAC NameN-[1-(4-bromophenyl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCSc2ccc(F)cc21)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrFNS/c1-11(12-2-4-13(18)5-3-12)20-16-8-9-21-17-7-6-14(19)10-15(16)17/h2-7,10-11,16,20H,8-9H2,1H3
InChIKeyOFJKSESIDUCASW-UHFFFAOYSA-N
XLogP5.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.30
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine (CID 43685538) is N-[1-(4-bromophenyl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine is CC(NC1CCSc2ccc(F)cc21)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is OFJKSESIDUCASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNS/c1-11(12-2-4-13(18)5-3-12)20-16-8-9-21-17-7-6-14(19)10-15(16)17/h2-7,10-11,16,20H,8-9H2,1H3.
What are the key properties of N-[1-(4-bromophenyl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
N-[1-(4-bromophenyl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 366.30 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43685538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).