(1R)-1-[2-(5-bromo-2,3-difluorophenoxy)phenyl]propan-1-amine

C15H14BrF2NO — CID 107099969

IUPAC(1R)-1-[2-(5-bromo-2,3-difluorophenoxy)phenyl]propan-1-amine
SMILESCC[C@@H](N)c1ccccc1Oc1cc(Br)cc(F)c1F
InChIInChI=1S/C15H14BrF2NO/c1-2-12(19)10-5-3-4-6-13(10)20-14-8-9(16)7-11(17)15(14)18/h3-8,12H,2,19H2,1H3/t12-/m1/s1
InChIKeyJGTCHKBRZCKQNW-GFCCVEGCSA-N
MW342.18 g/mol
LogP4.93
Rot. Bonds4

About (1R)-1-[2-(5-bromo-2,3-difluorophenoxy)phenyl]propan-1-amine

(1R)-1-[2-(5-bromo-2,3-difluorophenoxy)phenyl]propan-1-amine (PubChem CID 107099969) has the molecular formula C15H14BrF2NO and a molecular weight of 342.18 g/mol. Its IUPAC name is (1R)-1-[2-(5-bromo-2,3-difluorophenoxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name(1R)-1-[2-(5-bromo-2,3-difluorophenoxy)phenyl]propan-1-amine
PubChem CID107099969
Molecular FormulaC15H14BrF2NO
Molecular Weight342.18 g/mol
Exact Mass341.02
IUPAC Name(1R)-1-[2-(5-bromo-2,3-difluorophenoxy)phenyl]propan-1-amine
SMILESCC[C@@H](N)c1ccccc1Oc1cc(Br)cc(F)c1F
InChIInChI=1S/C15H14BrF2NO/c1-2-12(19)10-5-3-4-6-13(10)20-14-8-9(16)7-11(17)15(14)18/h3-8,12H,2,19H2,1H3/t12-/m1/s1
InChIKeyJGTCHKBRZCKQNW-GFCCVEGCSA-N
XLogP4.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-bromophenoxy)phenyl]propan-1-amine
CID 112678376
(1R)-1-[2-(3-bromo-4-fluorophenoxy)phenyl]propan-1-amine
CID 103959458
(1R)-1-[2-(2-fluoro-3-methylphenoxy)phenyl]propan-1-amine
CID 107658799
(1R)-1-[2-(2-fluoro-5-methylphenoxy)phenyl]propan-1-amine
CID 103959407
1-[4-bromo-2-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine
CID 107099987
1-[2-(2-methylphenoxy)phenyl]propan-1-amine
CID 112678413
4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile
CID 107665508
1-[2-(3-chloro-4-fluorophenoxy)phenyl]propan-1-amine
CID 112678483
[2-(5-bromo-2,3-difluorophenoxy)phenyl]methanol
CID 107100181
1-[2-(2-chloro-4-methylphenoxy)phenyl]propan-1-amine
CID 112678472
(1S)-1-[2-(2-fluoro-4-nitrophenoxy)phenyl]propan-1-amine
CID 103959346
(4-bromo-2,6-difluorophenyl)-(2-ethoxyphenyl)methanol
CID 115795618

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(5-bromo-2,3-difluorophenoxy)phenyl]propan-1-amine?
The IUPAC name of (1R)-1-[2-(5-bromo-2,3-difluorophenoxy)phenyl]propan-1-amine (CID 107099969) is (1R)-1-[2-(5-bromo-2,3-difluorophenoxy)phenyl]propan-1-amine.
What is the SMILES notation for (1R)-1-[2-(5-bromo-2,3-difluorophenoxy)phenyl]propan-1-amine?
The canonical SMILES for (1R)-1-[2-(5-bromo-2,3-difluorophenoxy)phenyl]propan-1-amine is CC[C@@H](N)c1ccccc1Oc1cc(Br)cc(F)c1F.
What is the InChIKey of (1R)-1-[2-(5-bromo-2,3-difluorophenoxy)phenyl]propan-1-amine?
The InChIKey is JGTCHKBRZCKQNW-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H14BrF2NO/c1-2-12(19)10-5-3-4-6-13(10)20-14-8-9(16)7-11(17)15(14)18/h3-8,12H,2,19H2,1H3/t12-/m1/s1.
What are the key properties of (1R)-1-[2-(5-bromo-2,3-difluorophenoxy)phenyl]propan-1-amine?
(1R)-1-[2-(5-bromo-2,3-difluorophenoxy)phenyl]propan-1-amine has a molecular weight of 342.18 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-(5-bromo-2,3-difluorophenoxy)phenyl]propan-1-amine is sourced from PubChem (CID 107099969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).