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

C12H17FN2O3 — CID 113495778

IUPAC1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol
SMILESCCCC(O)CNCc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H17FN2O3/c1-2-3-10(16)8-14-7-9-4-5-12(15(17)18)11(13)6-9/h4-6,10,14,16H,2-3,7-8H2,1H3
InChIKeyRUIRTEZVRZGBMP-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.98
Rot. Bonds7

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

1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol (PubChem CID 113495778) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is 1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol.

Molecular Properties

Compound Name1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol
PubChem CID113495778
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol
SMILESCCCC(O)CNCc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H17FN2O3/c1-2-3-10(16)8-14-7-9-4-5-12(15(17)18)11(13)6-9/h4-6,10,14,16H,2-3,7-8H2,1H3
InChIKeyRUIRTEZVRZGBMP-UHFFFAOYSA-N
XLogP1.98
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

1-[(3-fluoro-4-nitrophenyl)methylamino]-4-methylpentan-2-ol
CID 107152443
1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol
CID 111118834
1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 113492188
4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246711
N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 113484088
1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol
CID 114381555
1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol
CID 106293013
(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid
CID 83194383
1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol
CID 113495879
4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 106146787
4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol
CID 81130281
1-(3-methyl-4-nitroanilino)pentan-2-ol
CID 115622923

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol?
The IUPAC name of 1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol (CID 113495778) is 1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol.
What is the SMILES notation for 1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol?
The canonical SMILES for 1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol is CCCC(O)CNCc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol?
The InChIKey is RUIRTEZVRZGBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-2-3-10(16)8-14-7-9-4-5-12(15(17)18)11(13)6-9/h4-6,10,14,16H,2-3,7-8H2,1H3.
What are the key properties of 1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol?
1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol has a molecular weight of 256.28 g/mol, XLogP of 1.98, 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]pentan-2-ol is sourced from PubChem (CID 113495778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).