1-bromo-2-fluoro-4-methyl-5-nitrobenzene;(E)-2-(4-bromo-5-fluoro-2-nitrophenyl)-N,N-dimethylethenamine;N,N-dimethyl-1,1-di(propan-2-yloxy)methanamine

C26H36Br2F2N4O6 — CID 161336250

IUPAC1-bromo-2-fluoro-4-methyl-5-nitrobenzene;(E)-2-(4-bromo-5-fluoro-2-nitrophenyl)-N,N-dimethylethenamine;N,N-dimethyl-1,1-di(propan-2-yloxy)methanamine
SMILESCC(C)OC(OC(C)C)N(C)C.CN(C)/C=C/c1cc(F)c(Br)cc1[N+](=O)[O-].Cc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrFN2O2.C9H21NO2.C7H5BrFNO2/c1-13(2)4-3-7-5-9(12)8(11)6-10(7)14(15)16;1-7(2)11-9(10(5)6)12-8(3)4;1-4-2-6(9)5(8)3-7(4)10(11)12/h3-6H,1-2H3;7-9H,1-6H3;2-3H,1H3/b4-3+;;
InChIKeyVMBOPXHSJXOPSA-CZEFNJPISA-N
MW698.40 g/mol
LogP7.52
Rot. Bonds9

About 1-bromo-2-fluoro-4-methyl-5-nitrobenzene;(E)-2-(4-bromo-5-fluoro-2-nitrophenyl)-N,N-dimethylethenamine;N,N-dimethyl-1,1-di(propan-2-yloxy)methanamine

1-bromo-2-fluoro-4-methyl-5-nitrobenzene;(E)-2-(4-bromo-5-fluoro-2-nitrophenyl)-N,N-dimethylethenamine;N,N-dimethyl-1,1-di(propan-2-yloxy)methanamine (PubChem CID 161336250) has the molecular formula C26H36Br2F2N4O6 and a molecular weight of 698.40 g/mol. Its IUPAC name is 1-bromo-2-fluoro-4-methyl-5-nitrobenzene;(E)-2-(4-bromo-5-fluoro-2-nitrophenyl)-N,N-dimethylethenamine;N,N-dimethyl-1,1-di(propan-2-yloxy)methanamine.

Molecular Properties

Compound Name1-bromo-2-fluoro-4-methyl-5-nitrobenzene;(E)-2-(4-bromo-5-fluoro-2-nitrophenyl)-N,N-dimethylethenamine;N,N-dimethyl-1,1-di(propan-2-yloxy)methanamine
PubChem CID161336250
Molecular FormulaC26H36Br2F2N4O6
Molecular Weight698.40 g/mol
Exact Mass696.10
IUPAC Name1-bromo-2-fluoro-4-methyl-5-nitrobenzene;(E)-2-(4-bromo-5-fluoro-2-nitrophenyl)-N,N-dimethylethenamine;N,N-dimethyl-1,1-di(propan-2-yloxy)methanamine
SMILESCC(C)OC(OC(C)C)N(C)C.CN(C)/C=C/c1cc(F)c(Br)cc1[N+](=O)[O-].Cc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrFN2O2.C9H21NO2.C7H5BrFNO2/c1-13(2)4-3-7-5-9(12)8(11)6-10(7)14(15)16;1-7(2)11-9(10(5)6)12-8(3)4;1-4-2-6(9)5(8)3-7(4)10(11)12/h3-6H,1-2H3;7-9H,1-6H3;2-3H,1H3/b4-3+;;
InChIKeyVMBOPXHSJXOPSA-CZEFNJPISA-N
XLogP7.52
TPSA111.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.40
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

(E)-2-(5-chloro-2,4-dinitrophenyl)-N,N-dimethylethenamine;1,1-dimethoxy-N,N-dimethylmethanamine;1,5-dimethyl-2,4-dinitrobenzene
CID 161393546
sodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate
CID 159865598
(E)-2-(2-bromo-3,4-dimethyl-6-nitrophenyl)-N,N-dimethylethenamine
CID 134325904
1,1-dimethoxy-N,N-dimethylmethanamine;bis(1,5-dimethyl-2,4-dinitrobenzene);(E)-N,N-dimethyl-2-(5-methyl-2,4-dinitrophenyl)ethenamine;methane;5-methyl-1H-indol-6-amine;bis(1,3-xylene)
CID 162173755
(E)-2-(4-iodo-5-methoxy-2-nitrophenyl)-N,N-dimethylethenamine
CID 59140662
(E)-2-(2-fluoro-6-nitrophenyl)-N,N-dimethylethenamine
CID 23248110
(E)-2-(5-bromo-6-methoxy-3-nitro-2-pyridinyl)-N,N-dimethylethenamine
CID 166021888
N,N-dimethyl-2-(2-methyl-5-nitrophenyl)ethenamine
CID 123915141
(Z)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine
CID 56777234
1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170498072
2-(4-bromo-5-fluoro-2-nitrophenoxy)-3-chloro-5,6-dimethylpyrazine
CID 103483229
(E)-2-(2,5-dichloro-4-nitrophenyl)-N,N-dimethylethenamine
CID 10563333

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-4-methyl-5-nitrobenzene;(E)-2-(4-bromo-5-fluoro-2-nitrophenyl)-N,N-dimethylethenamine;N,N-dimethyl-1,1-di(propan-2-yloxy)methanamine?
The IUPAC name of 1-bromo-2-fluoro-4-methyl-5-nitrobenzene;(E)-2-(4-bromo-5-fluoro-2-nitrophenyl)-N,N-dimethylethenamine;N,N-dimethyl-1,1-di(propan-2-yloxy)methanamine (CID 161336250) is 1-bromo-2-fluoro-4-methyl-5-nitrobenzene;(E)-2-(4-bromo-5-fluoro-2-nitrophenyl)-N,N-dimethylethenamine;N,N-dimethyl-1,1-di(propan-2-yloxy)methanamine.
What is the SMILES notation for 1-bromo-2-fluoro-4-methyl-5-nitrobenzene;(E)-2-(4-bromo-5-fluoro-2-nitrophenyl)-N,N-dimethylethenamine;N,N-dimethyl-1,1-di(propan-2-yloxy)methanamine?
The canonical SMILES for 1-bromo-2-fluoro-4-methyl-5-nitrobenzene;(E)-2-(4-bromo-5-fluoro-2-nitrophenyl)-N,N-dimethylethenamine;N,N-dimethyl-1,1-di(propan-2-yloxy)methanamine is CC(C)OC(OC(C)C)N(C)C.CN(C)/C=C/c1cc(F)c(Br)cc1[N+](=O)[O-].Cc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-2-fluoro-4-methyl-5-nitrobenzene;(E)-2-(4-bromo-5-fluoro-2-nitrophenyl)-N,N-dimethylethenamine;N,N-dimethyl-1,1-di(propan-2-yloxy)methanamine?
The InChIKey is VMBOPXHSJXOPSA-CZEFNJPISA-N. The full InChI is InChI=1S/C10H10BrFN2O2.C9H21NO2.C7H5BrFNO2/c1-13(2)4-3-7-5-9(12)8(11)6-10(7)14(15)16;1-7(2)11-9(10(5)6)12-8(3)4;1-4-2-6(9)5(8)3-7(4)10(11)12/h3-6H,1-2H3;7-9H,1-6H3;2-3H,1H3/b4-3+;;.
What are the key properties of 1-bromo-2-fluoro-4-methyl-5-nitrobenzene;(E)-2-(4-bromo-5-fluoro-2-nitrophenyl)-N,N-dimethylethenamine;N,N-dimethyl-1,1-di(propan-2-yloxy)methanamine?
1-bromo-2-fluoro-4-methyl-5-nitrobenzene;(E)-2-(4-bromo-5-fluoro-2-nitrophenyl)-N,N-dimethylethenamine;N,N-dimethyl-1,1-di(propan-2-yloxy)methanamine has a molecular weight of 698.40 g/mol, XLogP of 7.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-4-methyl-5-nitrobenzene;(E)-2-(4-bromo-5-fluoro-2-nitrophenyl)-N,N-dimethylethenamine;N,N-dimethyl-1,1-di(propan-2-yloxy)methanamine is sourced from PubChem (CID 161336250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).