[[2-nitro-4-(trifluoromethyl)anilino]-phenylmethyl]phosphonic acid;2-[2-nitro-4-(trifluoromethyl)anilino]propan-2-ylphosphonic acid

C24H24F6N4O10P2 — CID 160631608

IUPAC[[2-nitro-4-(trifluoromethyl)anilino]-phenylmethyl]phosphonic acid;2-[2-nitro-4-(trifluoromethyl)anilino]propan-2-ylphosphonic acid
SMILESCC(C)(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])P(=O)(O)O.O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC(c1ccccc1)P(=O)(O)O
InChIInChI=1S/C14H12F3N2O5P.C10H12F3N2O5P/c15-14(16,17)10-6-7-11(12(8-10)19(20)21)18-13(25(22,23)24)9-4-2-1-3-5-9;1-9(2,21(18,19)20)14-7-4-3-6(10(11,12)13)5-8(7)15(16)17/h1-8,13,18H,(H2,22,23,24);3-5,14H,1-2H3,(H2,18,19,20)
InChIKeyRHZLGELREGSRSF-UHFFFAOYSA-N
MW704.41 g/mol
LogP6.84
Rot. Bonds9

About [[2-nitro-4-(trifluoromethyl)anilino]-phenylmethyl]phosphonic acid;2-[2-nitro-4-(trifluoromethyl)anilino]propan-2-ylphosphonic acid

[[2-nitro-4-(trifluoromethyl)anilino]-phenylmethyl]phosphonic acid;2-[2-nitro-4-(trifluoromethyl)anilino]propan-2-ylphosphonic acid (PubChem CID 160631608) has the molecular formula C24H24F6N4O10P2 and a molecular weight of 704.41 g/mol. Its IUPAC name is [[2-nitro-4-(trifluoromethyl)anilino]-phenylmethyl]phosphonic acid;2-[2-nitro-4-(trifluoromethyl)anilino]propan-2-ylphosphonic acid.

Molecular Properties

Compound Name[[2-nitro-4-(trifluoromethyl)anilino]-phenylmethyl]phosphonic acid;2-[2-nitro-4-(trifluoromethyl)anilino]propan-2-ylphosphonic acid
PubChem CID160631608
Molecular FormulaC24H24F6N4O10P2
Molecular Weight704.41 g/mol
Exact Mass704.09
IUPAC Name[[2-nitro-4-(trifluoromethyl)anilino]-phenylmethyl]phosphonic acid;2-[2-nitro-4-(trifluoromethyl)anilino]propan-2-ylphosphonic acid
SMILESCC(C)(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])P(=O)(O)O.O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC(c1ccccc1)P(=O)(O)O
InChIInChI=1S/C14H12F3N2O5P.C10H12F3N2O5P/c15-14(16,17)10-6-7-11(12(8-10)19(20)21)18-13(25(22,23)24)9-4-2-1-3-5-9;1-9(2,21(18,19)20)14-7-4-3-6(10(11,12)13)5-8(7)15(16)17/h1-8,13,18H,(H2,22,23,24);3-5,14H,1-2H3,(H2,18,19,20)
InChIKeyRHZLGELREGSRSF-UHFFFAOYSA-N
XLogP6.84
TPSA225.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.41
LogP ≤ 56.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,3-bis[2-nitro-4-(trifluoromethyl)anilino]butan-2-ylphosphonic acid
CID 150836565
2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 79790662
(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]-N-phenylpropanamide
CID 7610238
3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 2799177
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
CID 115647573
(3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide
CID 9277077
[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate
CID 18509880
2-nitro-N-[(1S)-1-pyridin-2-ylethyl]-4-(trifluoromethyl)aniline
CID 40714525
(2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7115950
(Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 39116534
1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one
CID 2754213
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740

Frequently Asked Questions

What is the IUPAC name of [[2-nitro-4-(trifluoromethyl)anilino]-phenylmethyl]phosphonic acid;2-[2-nitro-4-(trifluoromethyl)anilino]propan-2-ylphosphonic acid?
The IUPAC name of [[2-nitro-4-(trifluoromethyl)anilino]-phenylmethyl]phosphonic acid;2-[2-nitro-4-(trifluoromethyl)anilino]propan-2-ylphosphonic acid (CID 160631608) is [[2-nitro-4-(trifluoromethyl)anilino]-phenylmethyl]phosphonic acid;2-[2-nitro-4-(trifluoromethyl)anilino]propan-2-ylphosphonic acid.
What is the SMILES notation for [[2-nitro-4-(trifluoromethyl)anilino]-phenylmethyl]phosphonic acid;2-[2-nitro-4-(trifluoromethyl)anilino]propan-2-ylphosphonic acid?
The canonical SMILES for [[2-nitro-4-(trifluoromethyl)anilino]-phenylmethyl]phosphonic acid;2-[2-nitro-4-(trifluoromethyl)anilino]propan-2-ylphosphonic acid is CC(C)(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])P(=O)(O)O.O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC(c1ccccc1)P(=O)(O)O.
What is the InChIKey of [[2-nitro-4-(trifluoromethyl)anilino]-phenylmethyl]phosphonic acid;2-[2-nitro-4-(trifluoromethyl)anilino]propan-2-ylphosphonic acid?
The InChIKey is RHZLGELREGSRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N2O5P.C10H12F3N2O5P/c15-14(16,17)10-6-7-11(12(8-10)19(20)21)18-13(25(22,23)24)9-4-2-1-3-5-9;1-9(2,21(18,19)20)14-7-4-3-6(10(11,12)13)5-8(7)15(16)17/h1-8,13,18H,(H2,22,23,24);3-5,14H,1-2H3,(H2,18,19,20).
What are the key properties of [[2-nitro-4-(trifluoromethyl)anilino]-phenylmethyl]phosphonic acid;2-[2-nitro-4-(trifluoromethyl)anilino]propan-2-ylphosphonic acid?
[[2-nitro-4-(trifluoromethyl)anilino]-phenylmethyl]phosphonic acid;2-[2-nitro-4-(trifluoromethyl)anilino]propan-2-ylphosphonic acid has a molecular weight of 704.41 g/mol, XLogP of 6.84, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-nitro-4-(trifluoromethyl)anilino]-phenylmethyl]phosphonic acid;2-[2-nitro-4-(trifluoromethyl)anilino]propan-2-ylphosphonic acid is sourced from PubChem (CID 160631608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).