3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol

C11H14FNO4 — CID 55217035

IUPAC3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol
SMILESCOc1cc(C(C)C(C)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H14FNO4/c1-6(7(2)14)8-4-11(17-3)9(12)5-10(8)13(15)16/h4-7,14H,1-3H3
InChIKeyWEFPOANYAMQLRV-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.23
Rot. Bonds4

About 3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol

3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol (PubChem CID 55217035) has the molecular formula C11H14FNO4 and a molecular weight of 243.23 g/mol. Its IUPAC name is 3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol.

Molecular Properties

Compound Name3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol
PubChem CID55217035
Molecular FormulaC11H14FNO4
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol
SMILESCOc1cc(C(C)C(C)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H14FNO4/c1-6(7(2)14)8-4-11(17-3)9(12)5-10(8)13(15)16/h4-7,14H,1-3H3
InChIKeyWEFPOANYAMQLRV-UHFFFAOYSA-N
XLogP2.23
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.23
H-Bond Donors ≤ 51
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

3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
N-ethyl-3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-amine
CID 63597479
1-(2-bromo-4-methylpentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene
CID 55217037
1-(2-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene
CID 63599420
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine
CID 83007806
1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-methoxypropan-2-ol
CID 63600107
3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol
CID 66115176
3-(5-chloro-2-nitrophenyl)butan-2-ol
CID 115472092
1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene
CID 63598332
1-ethenyl-2-fluoro-5-methoxy-4-nitrobenzene
CID 59452963

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol?
The IUPAC name of 3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol (CID 55217035) is 3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol.
What is the SMILES notation for 3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol?
The canonical SMILES for 3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol is COc1cc(C(C)C(C)O)c([N+](=O)[O-])cc1F.
What is the InChIKey of 3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol?
The InChIKey is WEFPOANYAMQLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4/c1-6(7(2)14)8-4-11(17-3)9(12)5-10(8)13(15)16/h4-7,14H,1-3H3.
What are the key properties of 3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol?
3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol has a molecular weight of 243.23 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol is sourced from PubChem (CID 55217035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).