4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol

C11H14BrFN2O3 — CID 116739667

IUPAC4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol
SMILESCC(O)CCN(C)c1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrFN2O3/c1-7(16)3-4-14(2)10-5-8(12)9(13)6-11(10)15(17)18/h5-7,16H,3-4H2,1-2H3
InChIKeyMRARZZNJMUCHJO-UHFFFAOYSA-N
MW321.15 g/mol
LogP2.70
Rot. Bonds5

About 4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol

4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol (PubChem CID 116739667) has the molecular formula C11H14BrFN2O3 and a molecular weight of 321.15 g/mol. Its IUPAC name is 4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol.

Molecular Properties

Compound Name4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol
PubChem CID116739667
Molecular FormulaC11H14BrFN2O3
Molecular Weight321.15 g/mol
Exact Mass320.02
IUPAC Name4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol
SMILESCC(O)CCN(C)c1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrFN2O3/c1-7(16)3-4-14(2)10-5-8(12)9(13)6-11(10)15(17)18/h5-7,16H,3-4H2,1-2H3
InChIKeyMRARZZNJMUCHJO-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
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

3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol
CID 114230712
4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol
CID 115658302
2-[5-bromo-4-(1-fluoroethyl)-N-methyl-2-nitroanilino]ethanol
CID 139398692
2-[5-bromo-4-(difluoromethyl)-N-methyl-2-nitroanilino]ethanol
CID 121365451
4-bromo-2-fluoro-6-[3-hydroxybutyl(methyl)amino]benzamide
CID 133441604
1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine
CID 66110527
2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid
CID 104700070
3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile
CID 116736702
5-bromo-4-fluoro-N-methyl-N-(morpholin-2-ylmethyl)-2-nitroaniline
CID 116739579
4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719439
2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol
CID 116739642
4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol
CID 111488546

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol?
The IUPAC name of 4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol (CID 116739667) is 4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol.
What is the SMILES notation for 4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol?
The canonical SMILES for 4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol is CC(O)CCN(C)c1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol?
The InChIKey is MRARZZNJMUCHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O3/c1-7(16)3-4-14(2)10-5-8(12)9(13)6-11(10)15(17)18/h5-7,16H,3-4H2,1-2H3.
What are the key properties of 4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol?
4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol has a molecular weight of 321.15 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol is sourced from PubChem (CID 116739667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).