3-[2-chloro-5-nitro-4-(trifluoromethyl)phenoxy]benzoic acid

C14H7ClF3NO5 — CID 14835989

IUPAC3-[2-chloro-5-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2cc([N+](=O)[O-])c(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C14H7ClF3NO5/c15-10-5-9(14(16,17)18)11(19(22)23)6-12(10)24-8-3-1-2-7(4-8)13(20)21/h1-6H,(H,20,21)
InChIKeyRHLNCHRDBRWXAC-UHFFFAOYSA-N
MW361.66 g/mol
LogP4.76
Rot. Bonds4

About 3-[2-chloro-5-nitro-4-(trifluoromethyl)phenoxy]benzoic acid

3-[2-chloro-5-nitro-4-(trifluoromethyl)phenoxy]benzoic acid (PubChem CID 14835989) has the molecular formula C14H7ClF3NO5 and a molecular weight of 361.66 g/mol. Its IUPAC name is 3-[2-chloro-5-nitro-4-(trifluoromethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-chloro-5-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
PubChem CID14835989
Molecular FormulaC14H7ClF3NO5
Molecular Weight361.66 g/mol
Exact Mass361.00
IUPAC Name3-[2-chloro-5-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2cc([N+](=O)[O-])c(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C14H7ClF3NO5/c15-10-5-9(14(16,17)18)11(19(22)23)6-12(10)24-8-3-1-2-7(4-8)13(20)21/h1-6H,(H,20,21)
InChIKeyRHLNCHRDBRWXAC-UHFFFAOYSA-N
XLogP4.76
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.66
LogP ≤ 54.76
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

3-[2-chloro-3-(trifluoromethyl)phenoxy]benzoic acid
CID 71326930
3-[2-chloro-5-(trifluoromethyl)phenoxy]benzoic acid
CID 19389250
3-(5-bromo-2-nitrophenoxy)benzoic acid
CID 65343030
2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid
CID 178201491
3-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 63941299
3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate
CID 6923587
3-[(3-nitro-2-pyridinyl)oxy]benzoic acid
CID 55138995
3-(3-cyanophenoxy)-4-nitrobenzoic acid
CID 82776901
3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid
CID 63941504
3-(3-chloro-2-fluorophenoxy)-4-nitrobenzoic acid
CID 116688858
3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid
CID 62378183
1-[3-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 79168562

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-nitro-4-(trifluoromethyl)phenoxy]benzoic acid?
The IUPAC name of 3-[2-chloro-5-nitro-4-(trifluoromethyl)phenoxy]benzoic acid (CID 14835989) is 3-[2-chloro-5-nitro-4-(trifluoromethyl)phenoxy]benzoic acid.
What is the SMILES notation for 3-[2-chloro-5-nitro-4-(trifluoromethyl)phenoxy]benzoic acid?
The canonical SMILES for 3-[2-chloro-5-nitro-4-(trifluoromethyl)phenoxy]benzoic acid is O=C(O)c1cccc(Oc2cc([N+](=O)[O-])c(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 3-[2-chloro-5-nitro-4-(trifluoromethyl)phenoxy]benzoic acid?
The InChIKey is RHLNCHRDBRWXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3NO5/c15-10-5-9(14(16,17)18)11(19(22)23)6-12(10)24-8-3-1-2-7(4-8)13(20)21/h1-6H,(H,20,21).
What are the key properties of 3-[2-chloro-5-nitro-4-(trifluoromethyl)phenoxy]benzoic acid?
3-[2-chloro-5-nitro-4-(trifluoromethyl)phenoxy]benzoic acid has a molecular weight of 361.66 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-nitro-4-(trifluoromethyl)phenoxy]benzoic acid is sourced from PubChem (CID 14835989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).