2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol

C12H17FN2O3 — CID 113476279

IUPAC2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol
SMILESCN(Cc1cc(F)cc([N+](=O)[O-])c1)C(C)(C)CO
InChIInChI=1S/C12H17FN2O3/c1-12(2,8-16)14(3)7-9-4-10(13)6-11(5-9)15(17)18/h4-6,16H,7-8H2,1-3H3
InChIKeyRNSLUECPEWWXCS-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.94
Rot. Bonds5

About 2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol

2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol (PubChem CID 113476279) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol
PubChem CID113476279
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol
SMILESCN(Cc1cc(F)cc([N+](=O)[O-])c1)C(C)(C)CO
InChIInChI=1S/C12H17FN2O3/c1-12(2,8-16)14(3)7-9-4-10(13)6-11(5-9)15(17)18/h4-6,16H,7-8H2,1-3H3
InChIKeyRNSLUECPEWWXCS-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'}

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Related Compounds

3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 112646829
N'-[(3-fluoro-5-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 112648596
3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 80753032
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid
CID 112648189
methyl 2-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]acetate
CID 112649064
3-[(3-fluoro-5-nitrophenyl)methyl-methylamino]benzonitrile
CID 115980579
1-chloro-N-[(3,5-difluorophenyl)methyl]-N,2-dimethylpropan-2-amine
CID 105409089
1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine
CID 116652776
N-(3,3-dimethylbutan-2-yl)-3-fluoro-N-methyl-5-nitroaniline
CID 80751734
2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656
3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 115980892

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol?
The IUPAC name of 2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol (CID 113476279) is 2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol is CN(Cc1cc(F)cc([N+](=O)[O-])c1)C(C)(C)CO.
What is the InChIKey of 2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol?
The InChIKey is RNSLUECPEWWXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-12(2,8-16)14(3)7-9-4-10(13)6-11(5-9)15(17)18/h4-6,16H,7-8H2,1-3H3.
What are the key properties of 2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol?
2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-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 2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol is sourced from PubChem (CID 113476279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).