1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol

C12H16BrFN2O4 — CID 43379449

IUPAC1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrFN2O4/c1-2-3-15-6-9(17)7-20-12-10(13)4-8(14)5-11(12)16(18)19/h4-5,9,15,17H,2-3,6-7H2,1H3
InChIKeyBMPLALHDFKAPCP-UHFFFAOYSA-N
MW351.17 g/mol
LogP2.24
Rot. Bonds8

About 1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol

1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol (PubChem CID 43379449) has the molecular formula C12H16BrFN2O4 and a molecular weight of 351.17 g/mol. Its IUPAC name is 1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
PubChem CID43379449
Molecular FormulaC12H16BrFN2O4
Molecular Weight351.17 g/mol
Exact Mass350.03
IUPAC Name1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrFN2O4/c1-2-3-15-6-9(17)7-20-12-10(13)4-8(14)5-11(12)16(18)19/h4-5,9,15,17H,2-3,6-7H2,1H3
InChIKeyBMPLALHDFKAPCP-UHFFFAOYSA-N
XLogP2.24
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379234
1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol
CID 43379235
1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol
CID 43166275
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylpropan-1-ol
CID 113343635
1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-cyclopentylpropan-2-ol
CID 103160498
1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 103009734
N-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine
CID 43379417
1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43343214
2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid
CID 83038728
ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate
CID 43092999
1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476191
1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene
CID 103066054

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol (CID 43379449) is 1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol is CCCNCC(O)COc1c(Br)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol?
The InChIKey is BMPLALHDFKAPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O4/c1-2-3-15-6-9(17)7-20-12-10(13)4-8(14)5-11(12)16(18)19/h4-5,9,15,17H,2-3,6-7H2,1H3.
What are the key properties of 1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol?
1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol has a molecular weight of 351.17 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol is sourced from PubChem (CID 43379449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).