2-[5-bromo-4-(difluoromethyl)-N-methyl-2-nitroanilino]ethanol

C10H11BrF2N2O3 — CID 121365451

IUPAC2-[5-bromo-4-(difluoromethyl)-N-methyl-2-nitroanilino]ethanol
SMILESCN(CCO)c1cc(Br)c(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrF2N2O3/c1-14(2-3-16)8-5-7(11)6(10(12)13)4-9(8)15(17)18/h4-5,10,16H,2-3H2,1H3
InChIKeyHLONNISAAYKHCH-UHFFFAOYSA-N
MW325.11 g/mol
LogP2.72
Rot. Bonds5

About 2-[5-bromo-4-(difluoromethyl)-N-methyl-2-nitroanilino]ethanol

2-[5-bromo-4-(difluoromethyl)-N-methyl-2-nitroanilino]ethanol (PubChem CID 121365451) has the molecular formula C10H11BrF2N2O3 and a molecular weight of 325.11 g/mol. Its IUPAC name is 2-[5-bromo-4-(difluoromethyl)-N-methyl-2-nitroanilino]ethanol.

Molecular Properties

Compound Name2-[5-bromo-4-(difluoromethyl)-N-methyl-2-nitroanilino]ethanol
PubChem CID121365451
Molecular FormulaC10H11BrF2N2O3
Molecular Weight325.11 g/mol
Exact Mass323.99
IUPAC Name2-[5-bromo-4-(difluoromethyl)-N-methyl-2-nitroanilino]ethanol
SMILESCN(CCO)c1cc(Br)c(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrF2N2O3/c1-14(2-3-16)8-5-7(11)6(10(12)13)4-9(8)15(17)18/h4-5,10,16H,2-3H2,1H3
InChIKeyHLONNISAAYKHCH-UHFFFAOYSA-N
XLogP2.72
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-bromo-4-(1-fluoroethyl)-N-methyl-2-nitroanilino]ethanol
CID 139398692
3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol
CID 114230712
4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol
CID 116739667
3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol
CID 112737697
2-(4-iodo-N-methyl-2-nitroanilino)ethanol
CID 66081720
methyl 2-[5-bromo-4-(difluoromethyl)-2-nitrophenoxy]acetate
CID 171809183
N-ethyl-3-[2-hydroxyethyl(methyl)amino]-4-nitrobenzamide
CID 82988822
N-tert-butyl-4-[2-hydroxyethyl(methyl)amino]-3-nitrobenzenesulfonamide
CID 9187566
2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol
CID 116739642
2-[2-(difluoromethyl)-N-ethyl-4-nitroanilino]ethanol
CID 55230998
2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol
CID 133381446
2,6-dibromo-3-(difluoromethyl)-5-nitropyridine
CID 118990338

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(difluoromethyl)-N-methyl-2-nitroanilino]ethanol?
The IUPAC name of 2-[5-bromo-4-(difluoromethyl)-N-methyl-2-nitroanilino]ethanol (CID 121365451) is 2-[5-bromo-4-(difluoromethyl)-N-methyl-2-nitroanilino]ethanol.
What is the SMILES notation for 2-[5-bromo-4-(difluoromethyl)-N-methyl-2-nitroanilino]ethanol?
The canonical SMILES for 2-[5-bromo-4-(difluoromethyl)-N-methyl-2-nitroanilino]ethanol is CN(CCO)c1cc(Br)c(C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[5-bromo-4-(difluoromethyl)-N-methyl-2-nitroanilino]ethanol?
The InChIKey is HLONNISAAYKHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2N2O3/c1-14(2-3-16)8-5-7(11)6(10(12)13)4-9(8)15(17)18/h4-5,10,16H,2-3H2,1H3.
What are the key properties of 2-[5-bromo-4-(difluoromethyl)-N-methyl-2-nitroanilino]ethanol?
2-[5-bromo-4-(difluoromethyl)-N-methyl-2-nitroanilino]ethanol has a molecular weight of 325.11 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-(difluoromethyl)-N-methyl-2-nitroanilino]ethanol is sourced from PubChem (CID 121365451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).