2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid

C11H10F4N2O4 — CID 104700081

IUPAC2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid
SMILESO=C(O)c1cc(NCCCC(F)(F)F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H10F4N2O4/c12-7-5-9(17(20)21)8(4-6(7)10(18)19)16-3-1-2-11(13,14)15/h4-5,16H,1-3H2,(H,18,19)
InChIKeyZVANAQRBQXXMLZ-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.19
Rot. Bonds6

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

2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid (PubChem CID 104700081) has the molecular formula C11H10F4N2O4 and a molecular weight of 310.20 g/mol. Its IUPAC name is 2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid
PubChem CID104700081
Molecular FormulaC11H10F4N2O4
Molecular Weight310.20 g/mol
Exact Mass310.06
IUPAC Name2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid
SMILESO=C(O)c1cc(NCCCC(F)(F)F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H10F4N2O4/c12-7-5-9(17(20)21)8(4-6(7)10(18)19)16-3-1-2-11(13,14)15/h4-5,16H,1-3H2,(H,18,19)
InChIKeyZVANAQRBQXXMLZ-UHFFFAOYSA-N
XLogP3.19
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 116737267
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
2-fluoro-5-(5-methylhexylamino)-4-nitrobenzoic acid
CID 104700076
2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid
CID 104699848
2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid
CID 104700112
4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline
CID 103591828
4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 115520545
4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid
CID 113394182
4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid
CID 106222401
5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 115520074
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040625
2-fluoro-4-nitro-5-(pyridazin-3-ylmethylamino)benzoic acid
CID 106896425

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid (CID 104700081) is 2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid is O=C(O)c1cc(NCCCC(F)(F)F)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid?
The InChIKey is ZVANAQRBQXXMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N2O4/c12-7-5-9(17(20)21)8(4-6(7)10(18)19)16-3-1-2-11(13,14)15/h4-5,16H,1-3H2,(H,18,19).
What are the key properties of 2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid?
2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid has a molecular weight of 310.20 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid is sourced from PubChem (CID 104700081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).