5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride

C14H6Cl3F3NO5- — CID 86739293

IUPAC5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride
SMILESO=C(O)c1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C14H6Cl2F3NO5.ClH/c15-9-3-6(14(17,18)19)4-10(16)12(9)25-7-1-2-11(20(23)24)8(5-7)13(21)22;/h1-5H,(H,21,22);1H/p-1
InChIKeyLGYKDJXBACTMOK-UHFFFAOYSA-M
MW431.56 g/mol
LogP2.41
Rot. Bonds4

About 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride

5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride (PubChem CID 86739293) has the molecular formula C14H6Cl3F3NO5- and a molecular weight of 431.56 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride
PubChem CID86739293
Molecular FormulaC14H6Cl3F3NO5-
Molecular Weight431.56 g/mol
Exact Mass429.93
IUPAC Name5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride
SMILESO=C(O)c1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C14H6Cl2F3NO5.ClH/c15-9-3-6(14(17,18)19)4-10(16)12(9)25-7-1-2-11(20(23)24)8(5-7)13(21)22;/h1-5H,(H,21,22);1H/p-1
InChIKeyLGYKDJXBACTMOK-UHFFFAOYSA-M
XLogP2.41
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.41
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'}

Analyze 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
(2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 13092253
5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide
CID 67920274
2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 14050047
1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene
CID 15278945
5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid
CID 82717911
5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-N-(dimethylsulfamoyl)-2-nitrobenzamide
CID 13339600
5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid
CID 20519125
1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene
CID 54115191
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine
CID 12960259
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;4-hydroxy-3,5-diiodobenzonitrile
CID 70135487
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride?
The IUPAC name of 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride (CID 86739293) is 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride.
What is the SMILES notation for 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride?
The canonical SMILES for 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride is O=C(O)c1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].[Cl-].
What is the InChIKey of 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride?
The InChIKey is LGYKDJXBACTMOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H6Cl2F3NO5.ClH/c15-9-3-6(14(17,18)19)4-10(16)12(9)25-7-1-2-11(20(23)24)8(5-7)13(21)22;/h1-5H,(H,21,22);1H/p-1.
What are the key properties of 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride?
5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride has a molecular weight of 431.56 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride is sourced from PubChem (CID 86739293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).