ethane-1,2-diol;2-fluoro-2-(4-nitrophenyl)acetic acid

C10H12FNO6 — CID 175270208

IUPACethane-1,2-diol;2-fluoro-2-(4-nitrophenyl)acetic acid
SMILESO=C(O)C(F)c1ccc([N+](=O)[O-])cc1.OCCO
InChIInChI=1S/C8H6FNO4.C2H6O2/c9-7(8(11)12)5-1-3-6(4-2-5)10(13)14;3-1-2-4/h1-4,7H,(H,11,12);3-4H,1-2H2
InChIKeyURFAYUGDIWNWLY-UHFFFAOYSA-N
MW261.20 g/mol
LogP0.66
Rot. Bonds4

About ethane-1,2-diol;2-fluoro-2-(4-nitrophenyl)acetic acid

ethane-1,2-diol;2-fluoro-2-(4-nitrophenyl)acetic acid (PubChem CID 175270208) has the molecular formula C10H12FNO6 and a molecular weight of 261.20 g/mol. Its IUPAC name is ethane-1,2-diol;2-fluoro-2-(4-nitrophenyl)acetic acid.

Molecular Properties

Compound Nameethane-1,2-diol;2-fluoro-2-(4-nitrophenyl)acetic acid
PubChem CID175270208
Molecular FormulaC10H12FNO6
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Nameethane-1,2-diol;2-fluoro-2-(4-nitrophenyl)acetic acid
SMILESO=C(O)C(F)c1ccc([N+](=O)[O-])cc1.OCCO
InChIInChI=1S/C8H6FNO4.C2H6O2/c9-7(8(11)12)5-1-3-6(4-2-5)10(13)14;3-1-2-4/h1-4,7H,(H,11,12);3-4H,1-2H2
InChIKeyURFAYUGDIWNWLY-UHFFFAOYSA-N
XLogP0.66
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
carbonic acid;ethane-1,2-diol;nitrobenzene
CID 175059732
1-(difluoromethyl)-4-nitrobenzene
CID 640443
(2R)-2-(4-nitrophenyl)-2-sulfoacetic acid
CID 88716025
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475
2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
CID 54510850
(2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid
CID 95564429
(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
bis(4-nitrophenyl)methanol
CID 12768612
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-fluoro-2-(4-nitrophenyl)acetic acid?
The IUPAC name of ethane-1,2-diol;2-fluoro-2-(4-nitrophenyl)acetic acid (CID 175270208) is ethane-1,2-diol;2-fluoro-2-(4-nitrophenyl)acetic acid.
What is the SMILES notation for ethane-1,2-diol;2-fluoro-2-(4-nitrophenyl)acetic acid?
The canonical SMILES for ethane-1,2-diol;2-fluoro-2-(4-nitrophenyl)acetic acid is O=C(O)C(F)c1ccc([N+](=O)[O-])cc1.OCCO.
What is the InChIKey of ethane-1,2-diol;2-fluoro-2-(4-nitrophenyl)acetic acid?
The InChIKey is URFAYUGDIWNWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO4.C2H6O2/c9-7(8(11)12)5-1-3-6(4-2-5)10(13)14;3-1-2-4/h1-4,7H,(H,11,12);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;2-fluoro-2-(4-nitrophenyl)acetic acid?
ethane-1,2-diol;2-fluoro-2-(4-nitrophenyl)acetic acid has a molecular weight of 261.20 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2-fluoro-2-(4-nitrophenyl)acetic acid is sourced from PubChem (CID 175270208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).