propan-2-yl 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate

C16H12Cl2F3NO2 — CID 19068791

IUPACpropan-2-yl 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate
SMILESCC(C)OC(=O)c1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C16H12Cl2F3NO2/c1-8(2)24-15(23)11-5-9(3-4-12(11)17)14-13(18)6-10(7-22-14)16(19,20)21/h3-8H,1-2H3
InChIKeyLAMQCUMVHJANDW-UHFFFAOYSA-N
MW378.18 g/mol
LogP5.64
Rot. Bonds3

About propan-2-yl 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate

propan-2-yl 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate (PubChem CID 19068791) has the molecular formula C16H12Cl2F3NO2 and a molecular weight of 378.18 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate
PubChem CID19068791
Molecular FormulaC16H12Cl2F3NO2
Molecular Weight378.18 g/mol
Exact Mass377.02
IUPAC Namepropan-2-yl 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate
SMILESCC(C)OC(=O)c1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C16H12Cl2F3NO2/c1-8(2)24-15(23)11-5-9(3-4-12(11)17)14-13(18)6-10(7-22-14)16(19,20)21/h3-8H,1-2H3
InChIKeyLAMQCUMVHJANDW-UHFFFAOYSA-N
XLogP5.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.18
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate?
The IUPAC name of propan-2-yl 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate (CID 19068791) is propan-2-yl 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate is CC(C)OC(=O)c1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate?
The InChIKey is LAMQCUMVHJANDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3NO2/c1-8(2)24-15(23)11-5-9(3-4-12(11)17)14-13(18)6-10(7-22-14)16(19,20)21/h3-8H,1-2H3.
What are the key properties of propan-2-yl 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate?
propan-2-yl 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate has a molecular weight of 378.18 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate is sourced from PubChem (CID 19068791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).