sodium;5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-2-nitrobenzoic acid;hydride

C15H10ClF3NNaO5 — CID 173313725

IUPACsodium;5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-2-nitrobenzoic acid;hydride
SMILESO=C(O)c1cc(Oc2ccc(CC(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].[H-].[Na+]
InChIInChI=1S/C15H9ClF3NO5.Na.H/c16-11-5-8(7-15(17,18)19)1-4-13(11)25-9-2-3-12(20(23)24)10(6-9)14(21)22;;/h1-6H,7H2,(H,21,22);;/q;+1;-1
InChIKeyZIGNDDLIVVURPF-UHFFFAOYSA-N
MW399.68 g/mol
LogP1.96
Rot. Bonds5

About sodium;5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-2-nitrobenzoic acid;hydride

sodium;5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-2-nitrobenzoic acid;hydride (PubChem CID 173313725) has the molecular formula C15H10ClF3NNaO5 and a molecular weight of 399.68 g/mol. Its IUPAC name is sodium;5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-2-nitrobenzoic acid;hydride.

Molecular Properties

Compound Namesodium;5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-2-nitrobenzoic acid;hydride
PubChem CID173313725
Molecular FormulaC15H10ClF3NNaO5
Molecular Weight399.68 g/mol
Exact Mass399.01
IUPAC Namesodium;5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-2-nitrobenzoic acid;hydride
SMILESO=C(O)c1cc(Oc2ccc(CC(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].[H-].[Na+]
InChIInChI=1S/C15H9ClF3NO5.Na.H/c16-11-5-8(7-15(17,18)19)1-4-13(11)25-9-2-3-12(20(23)24)10(6-9)14(21)22;;/h1-6H,7H2,(H,21,22);;/q;+1;-1
InChIKeyZIGNDDLIVVURPF-UHFFFAOYSA-N
XLogP1.96
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.68
LogP ≤ 51.96
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

5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide
CID 67854931
5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid
CID 20519125
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine
CID 12960259
2-chloro-1-nitro-4-(2,2,2-trifluoroethyl)benzene
CID 151045899
5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077869
5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride
CID 86739293
5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid
CID 82717911
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724

Frequently Asked Questions

What is the IUPAC name of sodium;5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-2-nitrobenzoic acid;hydride?
The IUPAC name of sodium;5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-2-nitrobenzoic acid;hydride (CID 173313725) is sodium;5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-2-nitrobenzoic acid;hydride.
What is the SMILES notation for sodium;5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-2-nitrobenzoic acid;hydride?
The canonical SMILES for sodium;5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-2-nitrobenzoic acid;hydride is O=C(O)c1cc(Oc2ccc(CC(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].[H-].[Na+].
What is the InChIKey of sodium;5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-2-nitrobenzoic acid;hydride?
The InChIKey is ZIGNDDLIVVURPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3NO5.Na.H/c16-11-5-8(7-15(17,18)19)1-4-13(11)25-9-2-3-12(20(23)24)10(6-9)14(21)22;;/h1-6H,7H2,(H,21,22);;/q;+1;-1.
What are the key properties of sodium;5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-2-nitrobenzoic acid;hydride?
sodium;5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-2-nitrobenzoic acid;hydride has a molecular weight of 399.68 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-2-nitrobenzoic acid;hydride is sourced from PubChem (CID 173313725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).