[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] acetate

C16H10ClF3N2O2 — CID 3818928

IUPAC[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C#N)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C16H10ClF3N2O2/c1-9(23)24-12-4-2-10(3-5-12)13(7-21)15-14(17)6-11(8-22-15)16(18,19)20/h2-6,8,13H,1H3
InChIKeySMBFFRWTESJBMQ-UHFFFAOYSA-N
MW354.72 g/mol
LogP4.33
Rot. Bonds3

About [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] acetate

[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] acetate (PubChem CID 3818928) has the molecular formula C16H10ClF3N2O2 and a molecular weight of 354.72 g/mol. Its IUPAC name is [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] acetate
PubChem CID3818928
Molecular FormulaC16H10ClF3N2O2
Molecular Weight354.72 g/mol
Exact Mass354.04
IUPAC Name[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C#N)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C16H10ClF3N2O2/c1-9(23)24-12-4-2-10(3-5-12)13(7-21)15-14(17)6-11(8-22-15)16(18,19)20/h2-6,8,13H,1H3
InChIKeySMBFFRWTESJBMQ-UHFFFAOYSA-N
XLogP4.33
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.72
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] acetate?
The IUPAC name of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] acetate (CID 3818928) is [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] acetate.
What is the SMILES notation for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] acetate?
The canonical SMILES for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] acetate is CC(=O)Oc1ccc(C(C#N)c2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] acetate?
The InChIKey is SMBFFRWTESJBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O2/c1-9(23)24-12-4-2-10(3-5-12)13(7-21)15-14(17)6-11(8-22-15)16(18,19)20/h2-6,8,13H,1H3.
What are the key properties of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] acetate?
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] acetate has a molecular weight of 354.72 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] acetate is sourced from PubChem (CID 3818928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).