3,3-bis[2-nitro-4-(trifluoromethyl)anilino]butan-2-ylphosphonic acid

C18H17F6N4O7P — CID 150836565

IUPAC3,3-bis[2-nitro-4-(trifluoromethyl)anilino]butan-2-ylphosphonic acid
SMILESCC(C(C)(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])P(=O)(O)O
InChIInChI=1S/C18H17F6N4O7P/c1-9(36(33,34)35)16(2,25-12-5-3-10(17(19,20)21)7-14(12)27(29)30)26-13-6-4-11(18(22,23)24)8-15(13)28(31)32/h3-9,25-26H,1-2H3,(H2,33,34,35)
InChIKeyKNCGVCOGDUHMFN-UHFFFAOYSA-N
MW546.32 g/mol
LogP5.35
Rot. Bonds8

About 3,3-bis[2-nitro-4-(trifluoromethyl)anilino]butan-2-ylphosphonic acid

3,3-bis[2-nitro-4-(trifluoromethyl)anilino]butan-2-ylphosphonic acid (PubChem CID 150836565) has the molecular formula C18H17F6N4O7P and a molecular weight of 546.32 g/mol. Its IUPAC name is 3,3-bis[2-nitro-4-(trifluoromethyl)anilino]butan-2-ylphosphonic acid.

Molecular Properties

Compound Name3,3-bis[2-nitro-4-(trifluoromethyl)anilino]butan-2-ylphosphonic acid
PubChem CID150836565
Molecular FormulaC18H17F6N4O7P
Molecular Weight546.32 g/mol
Exact Mass546.07
IUPAC Name3,3-bis[2-nitro-4-(trifluoromethyl)anilino]butan-2-ylphosphonic acid
SMILESCC(C(C)(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])P(=O)(O)O
InChIInChI=1S/C18H17F6N4O7P/c1-9(36(33,34)35)16(2,25-12-5-3-10(17(19,20)21)7-14(12)27(29)30)26-13-6-4-11(18(22,23)24)8-15(13)28(31)32/h3-9,25-26H,1-2H3,(H2,33,34,35)
InChIKeyKNCGVCOGDUHMFN-UHFFFAOYSA-N
XLogP5.35
TPSA167.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.32
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

[[2-nitro-4-(trifluoromethyl)anilino]-phenylmethyl]phosphonic acid;2-[2-nitro-4-(trifluoromethyl)anilino]propan-2-ylphosphonic acid
CID 160631608
N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-propan-2-ylbenzohydrazide
CID 29409169
3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 2799177
2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 79790662
3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 66106895
N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6084867
[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate
CID 18509880
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
CID 115702027
4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 90064329
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
CID 115647573

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[2-nitro-4-(trifluoromethyl)anilino]butan-2-ylphosphonic acid?
The IUPAC name of 3,3-bis[2-nitro-4-(trifluoromethyl)anilino]butan-2-ylphosphonic acid (CID 150836565) is 3,3-bis[2-nitro-4-(trifluoromethyl)anilino]butan-2-ylphosphonic acid.
What is the SMILES notation for 3,3-bis[2-nitro-4-(trifluoromethyl)anilino]butan-2-ylphosphonic acid?
The canonical SMILES for 3,3-bis[2-nitro-4-(trifluoromethyl)anilino]butan-2-ylphosphonic acid is CC(C(C)(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])P(=O)(O)O.
What is the InChIKey of 3,3-bis[2-nitro-4-(trifluoromethyl)anilino]butan-2-ylphosphonic acid?
The InChIKey is KNCGVCOGDUHMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N4O7P/c1-9(36(33,34)35)16(2,25-12-5-3-10(17(19,20)21)7-14(12)27(29)30)26-13-6-4-11(18(22,23)24)8-15(13)28(31)32/h3-9,25-26H,1-2H3,(H2,33,34,35).
What are the key properties of 3,3-bis[2-nitro-4-(trifluoromethyl)anilino]butan-2-ylphosphonic acid?
3,3-bis[2-nitro-4-(trifluoromethyl)anilino]butan-2-ylphosphonic acid has a molecular weight of 546.32 g/mol, XLogP of 5.35, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[2-nitro-4-(trifluoromethyl)anilino]butan-2-ylphosphonic acid is sourced from PubChem (CID 150836565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).