3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate

C32H46F3NO2 — CID 139786514

IUPAC3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate
SMILESCCCCCCCCCCc1ccc(-c2ccc(C(=O)OCCC(CCCCCC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C32H46F3NO2/c1-3-5-7-9-10-11-12-13-15-26-17-22-30(36-25-26)27-18-20-28(21-19-27)31(37)38-24-23-29(32(33,34)35)16-14-8-6-4-2/h17-22,25,29H,3-16,23-24H2,1-2H3
InChIKeyFUOJUPNXGKDRFT-UHFFFAOYSA-N
MW533.72 g/mol
LogP10.13
Rot. Bonds19

About 3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate

3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate (PubChem CID 139786514) has the molecular formula C32H46F3NO2 and a molecular weight of 533.72 g/mol. Its IUPAC name is 3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate
PubChem CID139786514
Molecular FormulaC32H46F3NO2
Molecular Weight533.72 g/mol
Exact Mass533.35
IUPAC Name3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate
SMILESCCCCCCCCCCc1ccc(-c2ccc(C(=O)OCCC(CCCCCC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C32H46F3NO2/c1-3-5-7-9-10-11-12-13-15-26-17-22-30(36-25-26)27-18-20-28(21-19-27)31(37)38-24-23-29(32(33,34)35)16-14-8-6-4-2/h17-22,25,29H,3-16,23-24H2,1-2H3
InChIKeyFUOJUPNXGKDRFT-UHFFFAOYSA-N
XLogP10.13
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 510.13
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

3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate
CID 161170557
3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate
CID 139786470
2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate
CID 14070042
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-decylphenyl)-3-pyridinyl]benzoate
CID 139802708
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-tetradecylphenyl)-2-pyridinyl]benzoate
CID 139802703
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate
CID 139802770
7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate
CID 139802632
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate
CID 139802609
[4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate
CID 139786550
[4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate
CID 139786540
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-butylphenyl)-3-pyridinyl]benzoate
CID 139802712
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate?
The IUPAC name of 3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate (CID 139786514) is 3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate.
What is the SMILES notation for 3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate?
The canonical SMILES for 3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate is CCCCCCCCCCc1ccc(-c2ccc(C(=O)OCCC(CCCCCC)C(F)(F)F)cc2)nc1.
What is the InChIKey of 3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate?
The InChIKey is FUOJUPNXGKDRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46F3NO2/c1-3-5-7-9-10-11-12-13-15-26-17-22-30(36-25-26)27-18-20-28(21-19-27)31(37)38-24-23-29(32(33,34)35)16-14-8-6-4-2/h17-22,25,29H,3-16,23-24H2,1-2H3.
What are the key properties of 3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate?
3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate has a molecular weight of 533.72 g/mol, XLogP of 10.13, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate is sourced from PubChem (CID 139786514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).