2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile

C13H15BrFN3O3 — CID 103484010

IUPAC2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile
SMILESCC(N)(C#N)CCCCOc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15BrFN3O3/c1-13(17,8-16)4-2-3-5-21-12-7-10(15)9(14)6-11(12)18(19)20/h6-7H,2-5,17H2,1H3
InChIKeyATUGNYVMAHSDJI-UHFFFAOYSA-N
MW360.18 g/mol
LogP3.29
Rot. Bonds7

About 2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile

2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile (PubChem CID 103484010) has the molecular formula C13H15BrFN3O3 and a molecular weight of 360.18 g/mol. Its IUPAC name is 2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile.

Molecular Properties

Compound Name2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile
PubChem CID103484010
Molecular FormulaC13H15BrFN3O3
Molecular Weight360.18 g/mol
Exact Mass359.03
IUPAC Name2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile
SMILESCC(N)(C#N)CCCCOc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15BrFN3O3/c1-13(17,8-16)4-2-3-5-21-12-7-10(15)9(14)6-11(12)18(19)20/h6-7H,2-5,17H2,1H3
InChIKeyATUGNYVMAHSDJI-UHFFFAOYSA-N
XLogP3.29
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 53.29
H-Bond Donors ≤ 51
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

2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile
CID 114417780
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
CID 175497603
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanol
CID 103483928
2-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 66110128
3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine
CID 103483520
2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile
CID 62097689
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one
CID 106802191
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile
CID 103483989
2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonamide
CID 103484224
2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol
CID 103484405
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710394

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile?
The IUPAC name of 2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile (CID 103484010) is 2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile.
What is the SMILES notation for 2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile?
The canonical SMILES for 2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile is CC(N)(C#N)CCCCOc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile?
The InChIKey is ATUGNYVMAHSDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O3/c1-13(17,8-16)4-2-3-5-21-12-7-10(15)9(14)6-11(12)18(19)20/h6-7H,2-5,17H2,1H3.
What are the key properties of 2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile?
2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile has a molecular weight of 360.18 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile is sourced from PubChem (CID 103484010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).