N-(3-bromo-4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-amine

C15H13BrFNO — CID 107149647

IUPACN-(3-bromo-4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESFc1ccc(NC2COCc3ccccc32)cc1Br
InChIInChI=1S/C15H13BrFNO/c16-13-7-11(5-6-14(13)17)18-15-9-19-8-10-3-1-2-4-12(10)15/h1-7,15,18H,8-9H2
InChIKeyWWKLJAQHBYSUNU-UHFFFAOYSA-N
MW322.18 g/mol
LogP4.27
Rot. Bonds2

About N-(3-bromo-4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-amine

N-(3-bromo-4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 107149647) has the molecular formula C15H13BrFNO and a molecular weight of 322.18 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-amine
PubChem CID107149647
Molecular FormulaC15H13BrFNO
Molecular Weight322.18 g/mol
Exact Mass321.02
IUPAC NameN-(3-bromo-4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESFc1ccc(NC2COCc3ccccc32)cc1Br
InChIInChI=1S/C15H13BrFNO/c16-13-7-11(5-6-14(13)17)18-15-9-19-8-10-3-1-2-4-12(10)15/h1-7,15,18H,8-9H2
InChIKeyWWKLJAQHBYSUNU-UHFFFAOYSA-N
XLogP4.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-amine (CID 107149647) is N-(3-bromo-4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-amine is Fc1ccc(NC2COCc3ccccc32)cc1Br.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is WWKLJAQHBYSUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO/c16-13-7-11(5-6-14(13)17)18-15-9-19-8-10-3-1-2-4-12(10)15/h1-7,15,18H,8-9H2.
What are the key properties of N-(3-bromo-4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-amine?
N-(3-bromo-4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 322.18 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 107149647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).