4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol

C12H17FN2O3 — CID 111488546

IUPAC4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol
SMILESCC(O)CCN(C)Cc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O3/c1-9(16)6-7-14(2)8-10-11(13)4-3-5-12(10)15(17)18/h3-5,9,16H,6-8H2,1-2H3
InChIKeyWFYPLABZPPENKT-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.94
Rot. Bonds6

About 4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol

4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol (PubChem CID 111488546) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol
PubChem CID111488546
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol
SMILESCC(O)CCN(C)Cc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O3/c1-9(16)6-7-14(2)8-10-11(13)4-3-5-12(10)15(17)18/h3-5,9,16H,6-8H2,1-2H3
InChIKeyWFYPLABZPPENKT-UHFFFAOYSA-N
XLogP1.94
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.94
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

1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 56805798
1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol
CID 55241491
4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol
CID 107351567
N,2-difluoro-N-methyl-6-nitroaniline
CID 174676085
1-[1-[(2-fluoro-6-nitrophenyl)methyl]piperidin-4-yl]ethanol
CID 111114038
2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid
CID 75993446
4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol
CID 116739667
N'-[(2-chloro-6-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 113285782
trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide
CID 171373996
methyl 4-fluoro-3-[[3-hydroxybutyl(methyl)amino]methyl]-1-benzothiophene-2-carboxylate
CID 111488335
1-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
CID 62333927
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzenesulfonamide
CID 18080162

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol?
The IUPAC name of 4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol (CID 111488546) is 4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol.
What is the SMILES notation for 4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol?
The canonical SMILES for 4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol is CC(O)CCN(C)Cc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol?
The InChIKey is WFYPLABZPPENKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-9(16)6-7-14(2)8-10-11(13)4-3-5-12(10)15(17)18/h3-5,9,16H,6-8H2,1-2H3.
What are the key properties of 4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol?
4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol has a molecular weight of 256.28 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol is sourced from PubChem (CID 111488546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).