1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-2-amine

C16H16BrF2NO — CID 106269159

IUPAC1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-2-amine
SMILESCC(N)Cc1ccccc1OCc1c(F)ccc(Br)c1F
InChIInChI=1S/C16H16BrF2NO/c1-10(20)8-11-4-2-3-5-15(11)21-9-12-14(18)7-6-13(17)16(12)19/h2-7,10H,8-9,20H2,1H3
InChIKeyQCEDVGLVVKTAEA-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.20
Rot. Bonds5

About 1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-2-amine

1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-2-amine (PubChem CID 106269159) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is 1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-2-amine
PubChem CID106269159
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-2-amine
SMILESCC(N)Cc1ccccc1OCc1c(F)ccc(Br)c1F
InChIInChI=1S/C16H16BrF2NO/c1-10(20)8-11-4-2-3-5-15(11)21-9-12-14(18)7-6-13(17)16(12)19/h2-7,10H,8-9,20H2,1H3
InChIKeyQCEDVGLVVKTAEA-UHFFFAOYSA-N
XLogP4.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.20
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

2-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]ethanamine
CID 106269112
1-[2-[(2-bromophenyl)methoxy]phenyl]propan-2-amine
CID 54930668
3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline
CID 106262816
2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline
CID 106262844
1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]ethanone
CID 106264072
1-[2-[(3-bromo-5-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 79709715
2-(3-bromo-2,6-difluorophenyl)-1-(2-methoxyphenyl)ethanamine
CID 106266739
(2R)-1-(3-bromo-2-fluorophenyl)propan-2-amine
CID 130682344
1-bromo-3-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2,4-difluorobenzene
CID 106264502
[2-[(3-bromo-2,6-difluorophenyl)methoxy]-3-methoxyphenyl]methanol
CID 106264377
(1S)-1-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-1-amine
CID 106262986
5-[(3-bromo-2,6-difluorophenyl)methoxy]-2,4-dimethylaniline
CID 106262856

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-2-amine?
The IUPAC name of 1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-2-amine (CID 106269159) is 1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-2-amine.
What is the SMILES notation for 1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-2-amine?
The canonical SMILES for 1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-2-amine is CC(N)Cc1ccccc1OCc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-2-amine?
The InChIKey is QCEDVGLVVKTAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-10(20)8-11-4-2-3-5-15(11)21-9-12-14(18)7-6-13(17)16(12)19/h2-7,10H,8-9,20H2,1H3.
What are the key properties of 1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-2-amine?
1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-2-amine has a molecular weight of 356.21 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-2-amine is sourced from PubChem (CID 106269159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).