1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol

C12H17FN2O3 — CID 56805798

IUPAC1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
SMILESCN(Cc1c(F)cccc1[N+](=O)[O-])CC(C)(C)O
InChIInChI=1S/C12H17FN2O3/c1-12(2,16)8-14(3)7-9-10(13)5-4-6-11(9)15(17)18/h4-6,16H,7-8H2,1-3H3
InChIKeyNODYTRCAGXOJLM-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.94
Rot. Bonds5

About 1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol

1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol (PubChem CID 56805798) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is 1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
PubChem CID56805798
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
SMILESCN(Cc1c(F)cccc1[N+](=O)[O-])CC(C)(C)O
InChIInChI=1S/C12H17FN2O3/c1-12(2,16)8-14(3)7-9-10(13)5-4-6-11(9)15(17)18/h4-6,16H,7-8H2,1-3H3
InChIKeyNODYTRCAGXOJLM-UHFFFAOYSA-N
XLogP1.94
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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'}

Analyze 1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol
CID 111488546
2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid
CID 104825991
N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine
CID 107348267
1-(2-fluoro-6-nitrophenoxy)-2-methylpropan-2-ol
CID 104832228
1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 79389346
2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid
CID 75993446
4-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 104832230
trifluoro-[(2-fluoro-6-nitrophenyl)methyl]boranuide
CID 171373996
3-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-nitrophenyl)propanamide
CID 111750469
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzenesulfonamide
CID 18080162
N,2-difluoro-N-methyl-6-nitroaniline
CID 174676085
2,2,2-trifluoro-N-[(2-hydrazinyl-3-nitrophenyl)methyl]-N-methylethanamine
CID 107352881

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol (CID 56805798) is 1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol is CN(Cc1c(F)cccc1[N+](=O)[O-])CC(C)(C)O.
What is the InChIKey of 1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol?
The InChIKey is NODYTRCAGXOJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-12(2,16)8-14(3)7-9-10(13)5-4-6-11(9)15(17)18/h4-6,16H,7-8H2,1-3H3.
What are the key properties of 1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol?
1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol has a molecular weight of 256.28 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 56805798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).