3-[2-(difluoromethyl)-5-nitrophenyl]propanoic acid

C10H9F2NO4 — CID 118815267

IUPAC3-[2-(difluoromethyl)-5-nitrophenyl]propanoic acid
SMILESO=C(O)CCc1cc([N+](=O)[O-])ccc1C(F)F
InChIInChI=1S/C10H9F2NO4/c11-10(12)8-3-2-7(13(16)17)5-6(8)1-4-9(14)15/h2-3,5,10H,1,4H2,(H,14,15)
InChIKeyPNTRHJDUXQMXEE-UHFFFAOYSA-N
MW245.18 g/mol
LogP2.55
Rot. Bonds5

About 3-[2-(difluoromethyl)-5-nitrophenyl]propanoic acid

3-[2-(difluoromethyl)-5-nitrophenyl]propanoic acid (PubChem CID 118815267) has the molecular formula C10H9F2NO4 and a molecular weight of 245.18 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)-5-nitrophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(difluoromethyl)-5-nitrophenyl]propanoic acid
PubChem CID118815267
Molecular FormulaC10H9F2NO4
Molecular Weight245.18 g/mol
Exact Mass245.05
IUPAC Name3-[2-(difluoromethyl)-5-nitrophenyl]propanoic acid
SMILESO=C(O)CCc1cc([N+](=O)[O-])ccc1C(F)F
InChIInChI=1S/C10H9F2NO4/c11-10(12)8-3-2-7(13(16)17)5-6(8)1-4-9(14)15/h2-3,5,10H,1,4H2,(H,14,15)
InChIKeyPNTRHJDUXQMXEE-UHFFFAOYSA-N
XLogP2.55
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 52.55
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

3-(2-methoxy-4-nitrophenyl)propanoic acid
CID 163661297
1-(difluoromethyl)-2,4-dinitrobenzene
CID 154791323
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
2-(difluoromethyl)-4-nitrobenzenesulfonyl chloride
CID 63734804
1-(3-chloropropyl)-2-(difluoromethyl)-4-nitrobenzene
CID 118842442
1-bromo-2-(difluoromethyl)-4-nitrobenzene
CID 122515601
(5-nitro-2-propan-2-ylphenyl)methanol
CID 118268647
3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid
CID 54499378
1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene
CID 55260231
2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid
CID 135741205
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethyl)-5-nitrophenyl]propanoic acid?
The IUPAC name of 3-[2-(difluoromethyl)-5-nitrophenyl]propanoic acid (CID 118815267) is 3-[2-(difluoromethyl)-5-nitrophenyl]propanoic acid.
What is the SMILES notation for 3-[2-(difluoromethyl)-5-nitrophenyl]propanoic acid?
The canonical SMILES for 3-[2-(difluoromethyl)-5-nitrophenyl]propanoic acid is O=C(O)CCc1cc([N+](=O)[O-])ccc1C(F)F.
What is the InChIKey of 3-[2-(difluoromethyl)-5-nitrophenyl]propanoic acid?
The InChIKey is PNTRHJDUXQMXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO4/c11-10(12)8-3-2-7(13(16)17)5-6(8)1-4-9(14)15/h2-3,5,10H,1,4H2,(H,14,15).
What are the key properties of 3-[2-(difluoromethyl)-5-nitrophenyl]propanoic acid?
3-[2-(difluoromethyl)-5-nitrophenyl]propanoic acid has a molecular weight of 245.18 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)-5-nitrophenyl]propanoic acid is sourced from PubChem (CID 118815267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).