pentyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate

C18H18F3NO2 — CID 102035776

IUPACpentyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate
SMILESCCCCCOC(=O)c1cc(C(F)(F)F)ccc1-c1ccccn1
InChIInChI=1S/C18H18F3NO2/c1-2-3-6-11-24-17(23)15-12-13(18(19,20)21)8-9-14(15)16-7-4-5-10-22-16/h4-5,7-10,12H,2-3,6,11H2,1H3
InChIKeyHSPNPWKQQCLMDX-UHFFFAOYSA-N
MW337.34 g/mol
LogP5.11
Rot. Bonds6

About pentyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate

pentyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate (PubChem CID 102035776) has the molecular formula C18H18F3NO2 and a molecular weight of 337.34 g/mol. Its IUPAC name is pentyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namepentyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate
PubChem CID102035776
Molecular FormulaC18H18F3NO2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Namepentyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate
SMILESCCCCCOC(=O)c1cc(C(F)(F)F)ccc1-c1ccccn1
InChIInChI=1S/C18H18F3NO2/c1-2-3-6-11-24-17(23)15-12-13(18(19,20)21)8-9-14(15)16-7-4-5-10-22-16/h4-5,7-10,12H,2-3,6,11H2,1H3
InChIKeyHSPNPWKQQCLMDX-UHFFFAOYSA-N
XLogP5.11
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.34
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl 2,5-bis(trifluoromethyl)benzoate
CID 91737732
icosyl 2,5-bis(trifluoromethyl)benzoate
CID 91737728
icosyl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91734146
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
hexyl 4-pyridin-2-ylbenzoate
CID 132598707
1-O-nonyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736740
1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736733
methanol;pentyl benzoate
CID 175222419
2-(4-hexoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium
CID 158415577
2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium
CID 158719684
propyl 2-amino-5-(trifluoromethyl)benzoate
CID 66270281
ditridecyl benzene-1,2-dicarboxylate
CID 8379

Frequently Asked Questions

What is the IUPAC name of pentyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate?
The IUPAC name of pentyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate (CID 102035776) is pentyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for pentyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate?
The canonical SMILES for pentyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate is CCCCCOC(=O)c1cc(C(F)(F)F)ccc1-c1ccccn1.
What is the InChIKey of pentyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate?
The InChIKey is HSPNPWKQQCLMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2/c1-2-3-6-11-24-17(23)15-12-13(18(19,20)21)8-9-14(15)16-7-4-5-10-22-16/h4-5,7-10,12H,2-3,6,11H2,1H3.
What are the key properties of pentyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate?
pentyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate has a molecular weight of 337.34 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 102035776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).