[6-(trifluoromethyl)-3-pyridinyl] 4-butylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-pentylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate

C66H60F12N4O8 — CID 173372496

IUPAC[6-(trifluoromethyl)-3-pyridinyl] 4-butylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-pentylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(C(F)(F)F)nc2)cc1.CCCCc1ccc(C(=O)Oc2ccc(C(F)(F)F)nc2)cc1.CCCc1ccc(C(=O)Oc2ccc(C(F)(F)F)nc2)cc1.CCc1ccc(C(=O)Oc2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C18H18F3NO2.C17H16F3NO2.C16H14F3NO2.C15H12F3NO2/c1-2-3-4-5-13-6-8-14(9-7-13)17(23)24-15-10-11-16(22-12-15)18(19,20)21;1-2-3-4-12-5-7-13(8-6-12)16(22)23-14-9-10-15(21-11-14)17(18,19)20;1-2-3-11-4-6-12(7-5-11)15(21)22-13-8-9-14(20-10-13)16(17,18)19;1-2-10-3-5-11(6-4-10)14(20)21-12-7-8-13(19-9-12)15(16,17)18/h6-12H,2-5H2,1H3;5-11H,2-4H2,1H3;4-10H,2-3H2,1H3;3-9H,2H2,1H3
InChIKeyFTWKXSSHYIATPT-UHFFFAOYSA-N
MW1265.20 g/mol
LogP17.87
Rot. Bonds18

About [6-(trifluoromethyl)-3-pyridinyl] 4-butylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-pentylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate

[6-(trifluoromethyl)-3-pyridinyl] 4-butylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-pentylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate (PubChem CID 173372496) has the molecular formula C66H60F12N4O8 and a molecular weight of 1265.20 g/mol. Its IUPAC name is [6-(trifluoromethyl)-3-pyridinyl] 4-butylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-pentylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate.

Molecular Properties

Compound Name[6-(trifluoromethyl)-3-pyridinyl] 4-butylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-pentylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate
PubChem CID173372496
Molecular FormulaC66H60F12N4O8
Molecular Weight1265.20 g/mol
Exact Mass1264.42
IUPAC Name[6-(trifluoromethyl)-3-pyridinyl] 4-butylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-pentylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(C(F)(F)F)nc2)cc1.CCCCc1ccc(C(=O)Oc2ccc(C(F)(F)F)nc2)cc1.CCCc1ccc(C(=O)Oc2ccc(C(F)(F)F)nc2)cc1.CCc1ccc(C(=O)Oc2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C18H18F3NO2.C17H16F3NO2.C16H14F3NO2.C15H12F3NO2/c1-2-3-4-5-13-6-8-14(9-7-13)17(23)24-15-10-11-16(22-12-15)18(19,20)21;1-2-3-4-12-5-7-13(8-6-12)16(22)23-14-9-10-15(21-11-14)17(18,19)20;1-2-3-11-4-6-12(7-5-11)15(21)22-13-8-9-14(20-10-13)16(17,18)19;1-2-10-3-5-11(6-4-10)14(20)21-12-7-8-13(19-9-12)15(16,17)18/h6-12H,2-5H2,1H3;5-11H,2-4H2,1H3;4-10H,2-3H2,1H3;3-9H,2H2,1H3
InChIKeyFTWKXSSHYIATPT-UHFFFAOYSA-N
XLogP17.87
TPSA156.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.20
LogP ≤ 517.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [6-(trifluoromethyl)-3-pyridinyl] 4-butylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-pentylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethyl)-3-pyridinyl] 4-butylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-pentylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate?
The IUPAC name of [6-(trifluoromethyl)-3-pyridinyl] 4-butylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-pentylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate (CID 173372496) is [6-(trifluoromethyl)-3-pyridinyl] 4-butylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-pentylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate.
What is the SMILES notation for [6-(trifluoromethyl)-3-pyridinyl] 4-butylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-pentylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate?
The canonical SMILES for [6-(trifluoromethyl)-3-pyridinyl] 4-butylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-pentylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate is CCCCCc1ccc(C(=O)Oc2ccc(C(F)(F)F)nc2)cc1.CCCCc1ccc(C(=O)Oc2ccc(C(F)(F)F)nc2)cc1.CCCc1ccc(C(=O)Oc2ccc(C(F)(F)F)nc2)cc1.CCc1ccc(C(=O)Oc2ccc(C(F)(F)F)nc2)cc1.
What is the InChIKey of [6-(trifluoromethyl)-3-pyridinyl] 4-butylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-pentylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate?
The InChIKey is FTWKXSSHYIATPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2.C17H16F3NO2.C16H14F3NO2.C15H12F3NO2/c1-2-3-4-5-13-6-8-14(9-7-13)17(23)24-15-10-11-16(22-12-15)18(19,20)21;1-2-3-4-12-5-7-13(8-6-12)16(22)23-14-9-10-15(21-11-14)17(18,19)20;1-2-3-11-4-6-12(7-5-11)15(21)22-13-8-9-14(20-10-13)16(17,18)19;1-2-10-3-5-11(6-4-10)14(20)21-12-7-8-13(19-9-12)15(16,17)18/h6-12H,2-5H2,1H3;5-11H,2-4H2,1H3;4-10H,2-3H2,1H3;3-9H,2H2,1H3.
What are the key properties of [6-(trifluoromethyl)-3-pyridinyl] 4-butylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-pentylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate?
[6-(trifluoromethyl)-3-pyridinyl] 4-butylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-pentylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate has a molecular weight of 1265.20 g/mol, XLogP of 17.87, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethyl)-3-pyridinyl] 4-butylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-ethylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-pentylbenzoate;[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate is sourced from PubChem (CID 173372496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).