1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-2-amine

C16H17BrFNO — CID 60907996

IUPAC1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-2-amine
SMILESCC(N)Cc1cccc(OCc2ccc(F)cc2Br)c1
InChIInChI=1S/C16H17BrFNO/c1-11(19)7-12-3-2-4-15(8-12)20-10-13-5-6-14(18)9-16(13)17/h2-6,8-9,11H,7,10,19H2,1H3
InChIKeyPVNOPONYLLJSNG-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.06
Rot. Bonds5

About 1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-2-amine

1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-2-amine (PubChem CID 60907996) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-2-amine
PubChem CID60907996
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-2-amine
SMILESCC(N)Cc1cccc(OCc2ccc(F)cc2Br)c1
InChIInChI=1S/C16H17BrFNO/c1-11(19)7-12-3-2-4-15(8-12)20-10-13-5-6-14(18)9-16(13)17/h2-6,8-9,11H,7,10,19H2,1H3
InChIKeyPVNOPONYLLJSNG-UHFFFAOYSA-N
XLogP4.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-2-amine?
The IUPAC name of 1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-2-amine (CID 60907996) is 1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-2-amine?
The canonical SMILES for 1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-2-amine is CC(N)Cc1cccc(OCc2ccc(F)cc2Br)c1.
What is the InChIKey of 1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-2-amine?
The InChIKey is PVNOPONYLLJSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-11(19)7-12-3-2-4-15(8-12)20-10-13-5-6-14(18)9-16(13)17/h2-6,8-9,11H,7,10,19H2,1H3.
What are the key properties of 1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-2-amine?
1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-2-amine has a molecular weight of 338.22 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-2-amine is sourced from PubChem (CID 60907996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).