3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol

C12H16FNO3 — CID 107350511

IUPAC3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol
SMILESCCC(Cc1cccc([N+](=O)[O-])c1F)C(C)O
InChIInChI=1S/C12H16FNO3/c1-3-9(8(2)15)7-10-5-4-6-11(12(10)13)14(16)17/h4-6,8-9,15H,3,7H2,1-2H3
InChIKeyWYULWUJYQBZIKX-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.68
Rot. Bonds5

About 3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol

3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol (PubChem CID 107350511) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol.

Molecular Properties

Compound Name3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol
PubChem CID107350511
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol
SMILESCCC(Cc1cccc([N+](=O)[O-])c1F)C(C)O
InChIInChI=1S/C12H16FNO3/c1-3-9(8(2)15)7-10-5-4-6-11(12(10)13)14(16)17/h4-6,8-9,15H,3,7H2,1-2H3
InChIKeyWYULWUJYQBZIKX-UHFFFAOYSA-N
XLogP2.68
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 107350063
N-ethyl-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-amine
CID 107350058
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
(2R)-2-amino-3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 103852447
3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine
CID 107350057
2-[(2-fluoro-3-nitrophenyl)methylamino]propan-1-ol
CID 107348946
3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 107349471
N-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 70295850
CID 159928766
CID 159928766
(1R)-1-[4-[(2-fluoro-3-nitrophenyl)methoxy]phenyl]ethanol
CID 107349867
3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160682
3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol
CID 107349727

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol?
The IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol (CID 107350511) is 3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol.
What is the SMILES notation for 3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol?
The canonical SMILES for 3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol is CCC(Cc1cccc([N+](=O)[O-])c1F)C(C)O.
What is the InChIKey of 3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol?
The InChIKey is WYULWUJYQBZIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-3-9(8(2)15)7-10-5-4-6-11(12(10)13)14(16)17/h4-6,8-9,15H,3,7H2,1-2H3.
What are the key properties of 3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol?
3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol has a molecular weight of 241.26 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol is sourced from PubChem (CID 107350511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).