4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid

C10H7F5N2O4 — CID 106293425

IUPAC4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid
SMILESO=C(O)c1cc(NCC(F)(F)C(F)F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7F5N2O4/c11-5-2-7(17(20)21)4(8(18)19)1-6(5)16-3-10(14,15)9(12)13/h1-2,9,16H,3H2,(H,18,19)
InChIKeyCIWSDIHYNHBYLY-UHFFFAOYSA-N
MW314.17 g/mol
LogP2.74
Rot. Bonds6

About 4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid

4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid (PubChem CID 106293425) has the molecular formula C10H7F5N2O4 and a molecular weight of 314.17 g/mol. Its IUPAC name is 4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid
PubChem CID106293425
Molecular FormulaC10H7F5N2O4
Molecular Weight314.17 g/mol
Exact Mass314.03
IUPAC Name4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid
SMILESO=C(O)c1cc(NCC(F)(F)C(F)F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7F5N2O4/c11-5-2-7(17(20)21)4(8(18)19)1-6(5)16-3-10(14,15)9(12)13/h1-2,9,16H,3H2,(H,18,19)
InChIKeyCIWSDIHYNHBYLY-UHFFFAOYSA-N
XLogP2.74
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.74
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid
CID 106293292
4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid
CID 106222401
2-nitro-N-(2,2,3,3-tetrafluoropropyl)-4-(trifluoromethyl)aniline
CID 106293843
4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid
CID 83177095
5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid
CID 82937639
4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid
CID 114468100
3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 106293770
4-fluoro-2-nitro-5-(pent-4-yn-2-ylamino)benzoic acid
CID 113477603
4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid
CID 131417827
2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 104700081
5-chloro-2-methyl-4-nitro-N-(2,2,3,3-tetrafluoropropyl)aniline
CID 106293604
4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 62170865

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid?
The IUPAC name of 4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid (CID 106293425) is 4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid?
The canonical SMILES for 4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid is O=C(O)c1cc(NCC(F)(F)C(F)F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid?
The InChIKey is CIWSDIHYNHBYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5N2O4/c11-5-2-7(17(20)21)4(8(18)19)1-6(5)16-3-10(14,15)9(12)13/h1-2,9,16H,3H2,(H,18,19).
What are the key properties of 4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid?
4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid has a molecular weight of 314.17 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid is sourced from PubChem (CID 106293425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).