tert-butyl 2-chloro-6-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate

C17H15ClF3NO4 — CID 170948803

IUPACtert-butyl 2-chloro-6-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(Cl)nc(Oc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C17H15ClF3NO4/c1-16(2,3)26-15(23)10-8-13(18)22-14(9-10)24-11-4-6-12(7-5-11)25-17(19,20)21/h4-9H,1-3H3
InChIKeyXGCSIWDLBGMMGK-UHFFFAOYSA-N
MW389.76 g/mol
LogP5.38
Rot. Bonds4

About tert-butyl 2-chloro-6-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate

tert-butyl 2-chloro-6-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate (PubChem CID 170948803) has the molecular formula C17H15ClF3NO4 and a molecular weight of 389.76 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-6-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate
PubChem CID170948803
Molecular FormulaC17H15ClF3NO4
Molecular Weight389.76 g/mol
Exact Mass389.06
IUPAC Nametert-butyl 2-chloro-6-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(Cl)nc(Oc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C17H15ClF3NO4/c1-16(2,3)26-15(23)10-8-13(18)22-14(9-10)24-11-4-6-12(7-5-11)25-17(19,20)21/h4-9H,1-3H3
InChIKeyXGCSIWDLBGMMGK-UHFFFAOYSA-N
XLogP5.38
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.76
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine
CID 158329237
tert-butyl 3-hydroxy-5-(trifluoromethoxy)benzoate
CID 172648442
2-chloro-6-[4-(2-methoxyethyl)phenoxy]pyridine-4-carboxylic acid
CID 43352053
2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
CID 26289080
tert-butyl N-[4-(2-amino-6-chloropyrimidin-4-yl)oxyphenyl]carbamate
CID 133057700
2-chloro-6-(4-chloro-3,5-dimethylphenoxy)pyridine-4-carboxylic acid
CID 43369927
methyl 4-[[2-chloro-6-(4-fluorophenoxy)-4-pyridinyl]oxy]benzoate
CID 155783124
2-chloro-6-(3-ethylphenoxy)pyridine-4-carboxylic acid
CID 43166912
2-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-6-methoxypyridine-4-carboxamide
CID 166563677
2-chloro-6-(3-methyl-4-propan-2-ylphenoxy)pyridine-4-carboxylic acid
CID 43343550
2-[4-(2-amino-6-chloropyrimidin-4-yl)oxyphenyl]propan-2-ol
CID 163247823
4-chloro-6-methyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine
CID 43557805

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-6-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate?
The IUPAC name of tert-butyl 2-chloro-6-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate (CID 170948803) is tert-butyl 2-chloro-6-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-6-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-6-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate is CC(C)(C)OC(=O)c1cc(Cl)nc(Oc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of tert-butyl 2-chloro-6-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate?
The InChIKey is XGCSIWDLBGMMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NO4/c1-16(2,3)26-15(23)10-8-13(18)22-14(9-10)24-11-4-6-12(7-5-11)25-17(19,20)21/h4-9H,1-3H3.
What are the key properties of tert-butyl 2-chloro-6-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate?
tert-butyl 2-chloro-6-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate has a molecular weight of 389.76 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-6-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate is sourced from PubChem (CID 170948803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).