5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid

C11H11F3N2O5 — CID 107480363

IUPAC5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid
SMILESO=C(O)c1cc(N(CCO)CC(F)F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H11F3N2O5/c12-7-4-9(16(20)21)8(3-6(7)11(18)19)15(1-2-17)5-10(13)14/h3-4,10,17H,1-2,5H2,(H,18,19)
InChIKeyZSFAVHDFKXLJEY-UHFFFAOYSA-N
MW308.21 g/mol
LogP1.50
Rot. Bonds7

About 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid

5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid (PubChem CID 107480363) has the molecular formula C11H11F3N2O5 and a molecular weight of 308.21 g/mol. Its IUPAC name is 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid.

Molecular Properties

Compound Name5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid
PubChem CID107480363
Molecular FormulaC11H11F3N2O5
Molecular Weight308.21 g/mol
Exact Mass308.06
IUPAC Name5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid
SMILESO=C(O)c1cc(N(CCO)CC(F)F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H11F3N2O5/c12-7-4-9(16(20)21)8(3-6(7)11(18)19)15(1-2-17)5-10(13)14/h3-4,10,17H,1-2,5H2,(H,18,19)
InChIKeyZSFAVHDFKXLJEY-UHFFFAOYSA-N
XLogP1.50
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 51.50
H-Bond Donors ≤ 52
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-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid
CID 104699777
2-fluoro-5-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699830
2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699839
5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699962
2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 113442915
2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid
CID 104700070
5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699642
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,5-difluorobenzoic acid
CID 107480412
2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid
CID 104699726
2-fluoro-4-nitro-5-sulfanylbenzoic acid
CID 104700205
5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid
CID 104699822
5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104700098

Frequently Asked Questions

What is the IUPAC name of 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid?
The IUPAC name of 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid (CID 107480363) is 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid.
What is the SMILES notation for 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid?
The canonical SMILES for 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid is O=C(O)c1cc(N(CCO)CC(F)F)c([N+](=O)[O-])cc1F.
What is the InChIKey of 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid?
The InChIKey is ZSFAVHDFKXLJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O5/c12-7-4-9(16(20)21)8(3-6(7)11(18)19)15(1-2-17)5-10(13)14/h3-4,10,17H,1-2,5H2,(H,18,19).
What are the key properties of 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid?
5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid has a molecular weight of 308.21 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid is sourced from PubChem (CID 107480363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).