2-[[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid

C17H13ClF3NO3 — CID 130386936

IUPAC2-[[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1COc1ccc(-c2cc(C(F)(F)F)cnc2Cl)cc1
InChIInChI=1S/C17H13ClF3NO3/c18-15-13(6-11(7-22-15)17(19,20)21)9-1-3-12(4-2-9)25-8-10-5-14(10)16(23)24/h1-4,6-7,10,14H,5,8H2,(H,23,24)
InChIKeyPQCZSGGKLKYLGD-UHFFFAOYSA-N
MW371.74 g/mol
LogP4.52
Rot. Bonds5

About 2-[[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid

2-[[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 130386936) has the molecular formula C17H13ClF3NO3 and a molecular weight of 371.74 g/mol. Its IUPAC name is 2-[[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
PubChem CID130386936
Molecular FormulaC17H13ClF3NO3
Molecular Weight371.74 g/mol
Exact Mass371.05
IUPAC Name2-[[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1COc1ccc(-c2cc(C(F)(F)F)cnc2Cl)cc1
InChIInChI=1S/C17H13ClF3NO3/c18-15-13(6-11(7-22-15)17(19,20)21)9-1-3-12(4-2-9)25-8-10-5-14(10)16(23)24/h1-4,6-7,10,14H,5,8H2,(H,23,24)
InChIKeyPQCZSGGKLKYLGD-UHFFFAOYSA-N
XLogP4.52
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.74
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid (CID 130386936) is 2-[[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1COc1ccc(-c2cc(C(F)(F)F)cnc2Cl)cc1.
What is the InChIKey of 2-[[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is PQCZSGGKLKYLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO3/c18-15-13(6-11(7-22-15)17(19,20)21)9-1-3-12(4-2-9)25-8-10-5-14(10)16(23)24/h1-4,6-7,10,14H,5,8H2,(H,23,24).
What are the key properties of 2-[[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
2-[[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 371.74 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 130386936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).