2-(2-chloro-6-fluorophenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propanoic acid

C16H10ClF4N3O6 — CID 175705860

IUPAC2-(2-chloro-6-fluorophenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propanoic acid
SMILESO=C(O)C(CNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1c(F)cccc1Cl
InChIInChI=1S/C16H10ClF4N3O6/c17-9-2-1-3-10(18)13(9)8(15(25)26)6-22-14-11(23(27)28)4-7(16(19,20)21)5-12(14)24(29)30/h1-5,8,22H,6H2,(H,25,26)
InChIKeyNSZHPLGLFZSGQJ-UHFFFAOYSA-N
MW451.72 g/mol
LogP4.59
Rot. Bonds7

About 2-(2-chloro-6-fluorophenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propanoic acid

2-(2-chloro-6-fluorophenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propanoic acid (PubChem CID 175705860) has the molecular formula C16H10ClF4N3O6 and a molecular weight of 451.72 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propanoic acid
PubChem CID175705860
Molecular FormulaC16H10ClF4N3O6
Molecular Weight451.72 g/mol
Exact Mass451.02
IUPAC Name2-(2-chloro-6-fluorophenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propanoic acid
SMILESO=C(O)C(CNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1c(F)cccc1Cl
InChIInChI=1S/C16H10ClF4N3O6/c17-9-2-1-3-10(18)13(9)8(15(25)26)6-22-14-11(23(27)28)4-7(16(19,20)21)5-12(14)24(29)30/h1-5,8,22H,6H2,(H,25,26)
InChIKeyNSZHPLGLFZSGQJ-UHFFFAOYSA-N
XLogP4.59
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.72
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 82139950
1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol
CID 3119339
2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid
CID 168594137
3-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-4-nitrobenzoic acid
CID 123786714
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491
2-(2-chloro-6-fluorophenyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
CID 29409225
4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate
CID 4738133
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
2-(2-chloro-6-fluorophenyl)hexanoic acid
CID 175420483
2-(2-chloro-6-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 54892847
2-chloro-1-(18F)fluoro-3-nitrobenzene
CID 151209633

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propanoic acid (CID 175705860) is 2-(2-chloro-6-fluorophenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propanoic acid is O=C(O)C(CNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1c(F)cccc1Cl.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is NSZHPLGLFZSGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4N3O6/c17-9-2-1-3-10(18)13(9)8(15(25)26)6-22-14-11(23(27)28)4-7(16(19,20)21)5-12(14)24(29)30/h1-5,8,22H,6H2,(H,25,26).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propanoic acid?
2-(2-chloro-6-fluorophenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 451.72 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 175705860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).