4-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoroaniline

C12H13BrFNO — CID 65433520

IUPAC4-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoroaniline
SMILESFc1cc(NCC2CCC=CO2)ccc1Br
InChIInChI=1S/C12H13BrFNO/c13-11-5-4-9(7-12(11)14)15-8-10-3-1-2-6-16-10/h2,4-7,10,15H,1,3,8H2
InChIKeyORTZRDDZKARLII-UHFFFAOYSA-N
MW286.14 g/mol
LogP3.69
Rot. Bonds3

About 4-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoroaniline

4-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoroaniline (PubChem CID 65433520) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is 4-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoroaniline.

Molecular Properties

Compound Name4-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoroaniline
PubChem CID65433520
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name4-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoroaniline
SMILESFc1cc(NCC2CCC=CO2)ccc1Br
InChIInChI=1S/C12H13BrFNO/c13-11-5-4-9(7-12(11)14)15-8-10-3-1-2-6-16-10/h2,4-7,10,15H,1,3,8H2
InChIKeyORTZRDDZKARLII-UHFFFAOYSA-N
XLogP3.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoroaniline?
The IUPAC name of 4-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoroaniline (CID 65433520) is 4-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoroaniline.
What is the SMILES notation for 4-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoroaniline?
The canonical SMILES for 4-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoroaniline is Fc1cc(NCC2CCC=CO2)ccc1Br.
What is the InChIKey of 4-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoroaniline?
The InChIKey is ORTZRDDZKARLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c13-11-5-4-9(7-12(11)14)15-8-10-3-1-2-6-16-10/h2,4-7,10,15H,1,3,8H2.
What are the key properties of 4-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoroaniline?
4-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoroaniline has a molecular weight of 286.14 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoroaniline is sourced from PubChem (CID 65433520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).