2-fluoro-5-nitro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid

C11H8F4N2O4 — CID 106213880

IUPAC2-fluoro-5-nitro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(NC2(C(F)(F)F)CC2)cc1F
InChIInChI=1S/C11H8F4N2O4/c12-6-4-7(16-10(1-2-10)11(13,14)15)8(17(20)21)3-5(6)9(18)19/h3-4,16H,1-2H2,(H,18,19)
InChIKeyVYXYVEMKWOAIQM-UHFFFAOYSA-N
MW308.19 g/mol
LogP2.94
Rot. Bonds4

About 2-fluoro-5-nitro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid

2-fluoro-5-nitro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid (PubChem CID 106213880) has the molecular formula C11H8F4N2O4 and a molecular weight of 308.19 g/mol. Its IUPAC name is 2-fluoro-5-nitro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-nitro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid
PubChem CID106213880
Molecular FormulaC11H8F4N2O4
Molecular Weight308.19 g/mol
Exact Mass308.04
IUPAC Name2-fluoro-5-nitro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(NC2(C(F)(F)F)CC2)cc1F
InChIInChI=1S/C11H8F4N2O4/c12-6-4-7(16-10(1-2-10)11(13,14)15)8(17(20)21)3-5(6)9(18)19/h3-4,16H,1-2H2,(H,18,19)
InChIKeyVYXYVEMKWOAIQM-UHFFFAOYSA-N
XLogP2.94
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 52.94
H-Bond Donors ≤ 52
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

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CID 106215071
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CID 104700081
4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid
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CID 113394182
5-amino-2-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid
CID 106219376
2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid
CID 104700116
2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid
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4-cyano-2-fluoro-5-nitrobenzoic acid
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2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid
CID 107419006
2-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitrobenzoic acid
CID 106161834
2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid
CID 106190163

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-nitro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid?
The IUPAC name of 2-fluoro-5-nitro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid (CID 106213880) is 2-fluoro-5-nitro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-nitro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-5-nitro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid is O=C(O)c1cc([N+](=O)[O-])c(NC2(C(F)(F)F)CC2)cc1F.
What is the InChIKey of 2-fluoro-5-nitro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid?
The InChIKey is VYXYVEMKWOAIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4N2O4/c12-6-4-7(16-10(1-2-10)11(13,14)15)8(17(20)21)3-5(6)9(18)19/h3-4,16H,1-2H2,(H,18,19).
What are the key properties of 2-fluoro-5-nitro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid?
2-fluoro-5-nitro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid has a molecular weight of 308.19 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-nitro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid is sourced from PubChem (CID 106213880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).