3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol

C12H17FN2O3 — CID 107349471

IUPAC3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol
SMILESCC(O)C(C)(C)NCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H17FN2O3/c1-8(16)12(2,3)14-7-9-5-4-6-10(11(9)13)15(17)18/h4-6,8,14,16H,7H2,1-3H3
InChIKeyNGRRGTVTBWTSBZ-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.98
Rot. Bonds5

About 3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol

3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol (PubChem CID 107349471) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol.

Molecular Properties

Compound Name3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol
PubChem CID107349471
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol
SMILESCC(O)C(C)(C)NCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H17FN2O3/c1-8(16)12(2,3)14-7-9-5-4-6-10(11(9)13)15(17)18/h4-6,8,14,16H,7H2,1-3H3
InChIKeyNGRRGTVTBWTSBZ-UHFFFAOYSA-N
XLogP1.98
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.98
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

2-[(2-fluoro-3-nitrophenyl)methylamino]propan-1-ol
CID 107348946
1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-ol
CID 107349234
3-[(2-fluoro-3-nitrophenyl)methylamino]propane-1,2-diol
CID 107349266
4-[(2-fluoro-3-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 106146699
2-[(2-fluoro-3-nitrophenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 107348064
2-[(2-fluoro-3-nitrophenyl)methylamino]-N-(2-methylpropyl)propanamide
CID 107349412
3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160682
2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348863
3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol
CID 107350511
N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine
CID 107348937
(1S)-1-cyclopentyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349341
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol?
The IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol (CID 107349471) is 3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol.
What is the SMILES notation for 3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol?
The canonical SMILES for 3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol is CC(O)C(C)(C)NCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol?
The InChIKey is NGRRGTVTBWTSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-8(16)12(2,3)14-7-9-5-4-6-10(11(9)13)15(17)18/h4-6,8,14,16H,7H2,1-3H3.
What are the key properties of 3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol?
3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol has a molecular weight of 256.28 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol is sourced from PubChem (CID 107349471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).