1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol

C13H19FN2O3 — CID 106293013

IUPAC1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol
SMILESCCCC(C)(O)CNCc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H19FN2O3/c1-3-6-13(2,17)9-15-8-10-4-5-12(16(18)19)11(14)7-10/h4-5,7,15,17H,3,6,8-9H2,1-2H3
InChIKeyIICGUBSUBRVIFX-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.37
Rot. Bonds7

About 1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol

1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol (PubChem CID 106293013) has the molecular formula C13H19FN2O3 and a molecular weight of 270.30 g/mol. Its IUPAC name is 1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol.

Molecular Properties

Compound Name1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol
PubChem CID106293013
Molecular FormulaC13H19FN2O3
Molecular Weight270.30 g/mol
Exact Mass270.14
IUPAC Name1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol
SMILESCCCC(C)(O)CNCc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H19FN2O3/c1-3-6-13(2,17)9-15-8-10-4-5-12(16(18)19)11(14)7-10/h4-5,7,15,17H,3,6,8-9H2,1-2H3
InChIKeyIICGUBSUBRVIFX-UHFFFAOYSA-N
XLogP2.37
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.37
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

4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 106146787
1-[(4-bromo-3-fluorophenyl)methylamino]-2-methylpentan-2-ol
CID 103773692
2,6-difluoro-4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenol
CID 113251429
1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol
CID 113495778
1-[(4-bromophenyl)methylamino]-2-methylpentan-2-ol
CID 115623479
1-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-2-ol
CID 113344535
1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 113492188
2,4-dimethyl-1-[(4-methyl-3-nitrophenyl)methylamino]pentan-2-ol
CID 66179326
1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol
CID 107152443
N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide
CID 103835318
N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 113484088
2-methyl-1-[(2,4,5-trifluorophenyl)methylamino]pentan-2-ol
CID 113263596

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol?
The IUPAC name of 1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol (CID 106293013) is 1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol.
What is the SMILES notation for 1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol?
The canonical SMILES for 1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol is CCCC(C)(O)CNCc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol?
The InChIKey is IICGUBSUBRVIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3/c1-3-6-13(2,17)9-15-8-10-4-5-12(16(18)19)11(14)7-10/h4-5,7,15,17H,3,6,8-9H2,1-2H3.
What are the key properties of 1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol?
1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol has a molecular weight of 270.30 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol is sourced from PubChem (CID 106293013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).