4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid

C22H13F6NO5 — CID 14832329

IUPAC4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(C(c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H13F6NO5/c23-21(24,25)20(22(26,27)28,14-6-4-13(5-7-14)19(30)31)15-8-10-17(11-9-15)34-18-3-1-2-16(12-18)29(32)33/h1-12H,(H,30,31)
InChIKeyZWMMCVVJYICTGP-UHFFFAOYSA-N
MW485.34 g/mol
LogP6.50
Rot. Bonds6

About 4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid

4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid (PubChem CID 14832329) has the molecular formula C22H13F6NO5 and a molecular weight of 485.34 g/mol. Its IUPAC name is 4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid
PubChem CID14832329
Molecular FormulaC22H13F6NO5
Molecular Weight485.34 g/mol
Exact Mass485.07
IUPAC Name4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(C(c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H13F6NO5/c23-21(24,25)20(22(26,27)28,14-6-4-13(5-7-14)19(30)31)15-8-10-17(11-9-15)34-18-3-1-2-16(12-18)29(32)33/h1-12H,(H,30,31)
InChIKeyZWMMCVVJYICTGP-UHFFFAOYSA-N
XLogP6.50
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.34
LogP ≤ 56.50
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
CID 20991529
4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]benzoic acid
CID 22908500
N-(3-nitrophenyl)-4-phenoxybenzamide
CID 7965638
4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 160850073
4-(3-amino-5-nitrophenoxy)benzoic acid
CID 174260769
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
1-methyl-4-(3-nitrophenoxy)pyridin-1-ium
CID 10247796
4-(3-nitrobenzoyl)benzoic acid
CID 803392
3-(4-nitrophenoxy)benzoate
CID 3680439
4-(2-iodo-4-nitrophenoxy)benzoic acid
CID 66092885
methyl 2-[4-(3-nitrophenoxy)phenyl]acetate
CID 69257481
2-[(3-nitrobenzoyl)amino]-4-phenoxybenzoic acid
CID 67342906

Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid?
The IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid (CID 14832329) is 4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid.
What is the SMILES notation for 4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid?
The canonical SMILES for 4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid is O=C(O)c1ccc(C(c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid?
The InChIKey is ZWMMCVVJYICTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6NO5/c23-21(24,25)20(22(26,27)28,14-6-4-13(5-7-14)19(30)31)15-8-10-17(11-9-15)34-18-3-1-2-16(12-18)29(32)33/h1-12H,(H,30,31).
What are the key properties of 4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid?
4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid has a molecular weight of 485.34 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid is sourced from PubChem (CID 14832329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).