3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol

C12H17FN2O3 — CID 112646829

IUPAC3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17FN2O3/c1-12(2,8-16)7-14-6-9-3-10(13)5-11(4-9)15(17)18/h3-5,14,16H,6-8H2,1-2H3
InChIKeyGRBPBGGWCAIHAG-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.84
Rot. Bonds6

About 3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol

3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol (PubChem CID 112646829) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol
PubChem CID112646829
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17FN2O3/c1-12(2,8-16)7-14-6-9-3-10(13)5-11(4-9)15(17)18/h3-5,14,16H,6-8H2,1-2H3
InChIKeyGRBPBGGWCAIHAG-UHFFFAOYSA-N
XLogP1.84
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.84
H-Bond Donors ≤ 52
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-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 106253897
2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656
2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide
CID 112646650
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 112646763
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660
3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 115980892
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine
CID 102698114
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 115980254
3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide
CID 112646669
2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 113476279
3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 81411774
N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 112646689

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol (CID 112646829) is 3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol is CC(C)(CO)CNCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol?
The InChIKey is GRBPBGGWCAIHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-12(2,8-16)7-14-6-9-3-10(13)5-11(4-9)15(17)18/h3-5,14,16H,6-8H2,1-2H3.
What are the key properties of 3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol?
3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol has a molecular weight of 256.28 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 112646829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).