4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol

C13H19FN2O3 — CID 106146787

IUPAC4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol
SMILESCC(C)(CCO)CNCc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H19FN2O3/c1-13(2,5-6-17)9-15-8-10-3-4-12(16(18)19)11(14)7-10/h3-4,7,15,17H,5-6,8-9H2,1-2H3
InChIKeyRYIMZAHWACTAFX-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.23
Rot. Bonds7

About 4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol

4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol (PubChem CID 106146787) has the molecular formula C13H19FN2O3 and a molecular weight of 270.30 g/mol. Its IUPAC name is 4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol
PubChem CID106146787
Molecular FormulaC13H19FN2O3
Molecular Weight270.30 g/mol
Exact Mass270.14
IUPAC Name4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol
SMILESCC(C)(CCO)CNCc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H19FN2O3/c1-13(2,5-6-17)9-15-8-10-3-4-12(16(18)19)11(14)7-10/h3-4,7,15,17H,5-6,8-9H2,1-2H3
InChIKeyRYIMZAHWACTAFX-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
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-4-nitrophenyl)methylamino]-2-methylpentan-2-ol
CID 106293013
4-[(2-fluoro-3-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 106146699
1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 113492188
5-[(3-fluoro-4-methylphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897533
(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid
CID 83194383
1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol
CID 113495778
1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol
CID 107152443
5-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897619
N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 113484088
4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol
CID 106144637
5-[(4-chloro-2-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 106147216
2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol
CID 113245011

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol?
The IUPAC name of 4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol (CID 106146787) is 4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol?
The canonical SMILES for 4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol is CC(C)(CCO)CNCc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol?
The InChIKey is RYIMZAHWACTAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3/c1-13(2,5-6-17)9-15-8-10-3-4-12(16(18)19)11(14)7-10/h3-4,7,15,17H,5-6,8-9H2,1-2H3.
What are the key properties of 4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol?
4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol has a molecular weight of 270.30 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 106146787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).