2-[5-bromo-4-(1-fluoroethyl)-N-methyl-2-nitroanilino]ethanol

C11H14BrFN2O3 — CID 139398692

IUPAC2-[5-bromo-4-(1-fluoroethyl)-N-methyl-2-nitroanilino]ethanol
SMILESCC(F)c1cc([N+](=O)[O-])c(N(C)CCO)cc1Br
InChIInChI=1S/C11H14BrFN2O3/c1-7(13)8-5-11(15(17)18)10(6-9(8)12)14(2)3-4-16/h5-7,16H,3-4H2,1-2H3
InChIKeyYQUJKWHFFBRKSR-UHFFFAOYSA-N
MW321.15 g/mol
LogP2.82
Rot. Bonds5

About 2-[5-bromo-4-(1-fluoroethyl)-N-methyl-2-nitroanilino]ethanol

2-[5-bromo-4-(1-fluoroethyl)-N-methyl-2-nitroanilino]ethanol (PubChem CID 139398692) has the molecular formula C11H14BrFN2O3 and a molecular weight of 321.15 g/mol. Its IUPAC name is 2-[5-bromo-4-(1-fluoroethyl)-N-methyl-2-nitroanilino]ethanol.

Molecular Properties

Compound Name2-[5-bromo-4-(1-fluoroethyl)-N-methyl-2-nitroanilino]ethanol
PubChem CID139398692
Molecular FormulaC11H14BrFN2O3
Molecular Weight321.15 g/mol
Exact Mass320.02
IUPAC Name2-[5-bromo-4-(1-fluoroethyl)-N-methyl-2-nitroanilino]ethanol
SMILESCC(F)c1cc([N+](=O)[O-])c(N(C)CCO)cc1Br
InChIInChI=1S/C11H14BrFN2O3/c1-7(13)8-5-11(15(17)18)10(6-9(8)12)14(2)3-4-16/h5-7,16H,3-4H2,1-2H3
InChIKeyYQUJKWHFFBRKSR-UHFFFAOYSA-N
XLogP2.82
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 52.82
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-(difluoromethyl)-N-methyl-2-nitroanilino]ethanol
CID 121365451
4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol
CID 116739667
3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol
CID 114230712
3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol
CID 112737697
2-(4-iodo-N-methyl-2-nitroanilino)ethanol
CID 66081720
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
1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 54879711
(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
(2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol
CID 97020173
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(1-fluoroethyl)-N-methyl-2-nitroanilino]ethanol?
The IUPAC name of 2-[5-bromo-4-(1-fluoroethyl)-N-methyl-2-nitroanilino]ethanol (CID 139398692) is 2-[5-bromo-4-(1-fluoroethyl)-N-methyl-2-nitroanilino]ethanol.
What is the SMILES notation for 2-[5-bromo-4-(1-fluoroethyl)-N-methyl-2-nitroanilino]ethanol?
The canonical SMILES for 2-[5-bromo-4-(1-fluoroethyl)-N-methyl-2-nitroanilino]ethanol is CC(F)c1cc([N+](=O)[O-])c(N(C)CCO)cc1Br.
What is the InChIKey of 2-[5-bromo-4-(1-fluoroethyl)-N-methyl-2-nitroanilino]ethanol?
The InChIKey is YQUJKWHFFBRKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O3/c1-7(13)8-5-11(15(17)18)10(6-9(8)12)14(2)3-4-16/h5-7,16H,3-4H2,1-2H3.
What are the key properties of 2-[5-bromo-4-(1-fluoroethyl)-N-methyl-2-nitroanilino]ethanol?
2-[5-bromo-4-(1-fluoroethyl)-N-methyl-2-nitroanilino]ethanol has a molecular weight of 321.15 g/mol, XLogP of 2.82, 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-(1-fluoroethyl)-N-methyl-2-nitroanilino]ethanol is sourced from PubChem (CID 139398692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).