N-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

C16H15BrFNS — CID 43221343

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1cc(Br)ccc1CNC1CCSc2ccccc21
InChIInChI=1S/C16H15BrFNS/c17-12-6-5-11(14(18)9-12)10-19-15-7-8-20-16-4-2-1-3-13(15)16/h1-6,9,15,19H,7-8,10H2
InChIKeyRFKJKDAKMSMOIN-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.91
Rot. Bonds3

About N-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

N-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43221343) has the molecular formula C16H15BrFNS and a molecular weight of 352.27 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43221343
Molecular FormulaC16H15BrFNS
Molecular Weight352.27 g/mol
Exact Mass351.01
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1cc(Br)ccc1CNC1CCSc2ccccc21
InChIInChI=1S/C16H15BrFNS/c17-12-6-5-11(14(18)9-12)10-19-15-7-8-20-16-4-2-1-3-13(15)16/h1-6,9,15,19H,7-8,10H2
InChIKeyRFKJKDAKMSMOIN-UHFFFAOYSA-N
XLogP4.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 43221343) is N-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is Fc1cc(Br)ccc1CNC1CCSc2ccccc21.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is RFKJKDAKMSMOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNS/c17-12-6-5-11(14(18)9-12)10-19-15-7-8-20-16-4-2-1-3-13(15)16/h1-6,9,15,19H,7-8,10H2.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 352.27 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43221343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).