2-(5-fluoro-2-nitrophenoxy)hexanoic acid

C12H14FNO5 — CID 113373448

IUPAC2-(5-fluoro-2-nitrophenoxy)hexanoic acid
SMILESCCCCC(Oc1cc(F)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H14FNO5/c1-2-3-4-10(12(15)16)19-11-7-8(13)5-6-9(11)14(17)18/h5-7,10H,2-4H2,1H3,(H,15,16)
InChIKeyMFYQTUYUGDFOHM-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.76
Rot. Bonds7

About 2-(5-fluoro-2-nitrophenoxy)hexanoic acid

2-(5-fluoro-2-nitrophenoxy)hexanoic acid (PubChem CID 113373448) has the molecular formula C12H14FNO5 and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-(5-fluoro-2-nitrophenoxy)hexanoic acid.

Molecular Properties

Compound Name2-(5-fluoro-2-nitrophenoxy)hexanoic acid
PubChem CID113373448
Molecular FormulaC12H14FNO5
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name2-(5-fluoro-2-nitrophenoxy)hexanoic acid
SMILESCCCCC(Oc1cc(F)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H14FNO5/c1-2-3-4-10(12(15)16)19-11-7-8(13)5-6-9(11)14(17)18/h5-7,10H,2-4H2,1H3,(H,15,16)
InChIKeyMFYQTUYUGDFOHM-UHFFFAOYSA-N
XLogP2.76
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.76
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

(5-fluoro-2-nitrophenyl) 2-methylpentanoate
CID 75981586
4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene
CID 115687928
1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate
CID 91712671
methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate
CID 107499202
tert-butyl N-[2-(5-fluoro-2-nitrophenoxy)butyl]carbamate
CID 131731918
2-(4,5-dichloro-2-nitrophenoxy)butanoic acid
CID 57418653
3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol
CID 58413251
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
2-(5-fluoro-2-nitroanilino)pentanoic acid
CID 62373870
2-(5-fluoro-2-nitrophenoxy)propanehydrazide
CID 63574593
3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid
CID 103223972
2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid
CID 83038728

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-nitrophenoxy)hexanoic acid?
The IUPAC name of 2-(5-fluoro-2-nitrophenoxy)hexanoic acid (CID 113373448) is 2-(5-fluoro-2-nitrophenoxy)hexanoic acid.
What is the SMILES notation for 2-(5-fluoro-2-nitrophenoxy)hexanoic acid?
The canonical SMILES for 2-(5-fluoro-2-nitrophenoxy)hexanoic acid is CCCCC(Oc1cc(F)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(5-fluoro-2-nitrophenoxy)hexanoic acid?
The InChIKey is MFYQTUYUGDFOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5/c1-2-3-4-10(12(15)16)19-11-7-8(13)5-6-9(11)14(17)18/h5-7,10H,2-4H2,1H3,(H,15,16).
What are the key properties of 2-(5-fluoro-2-nitrophenoxy)hexanoic acid?
2-(5-fluoro-2-nitrophenoxy)hexanoic acid has a molecular weight of 271.24 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-nitrophenoxy)hexanoic acid is sourced from PubChem (CID 113373448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).