2-heptyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-hexyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-octyl-5-[4-(trifluoromethoxy)phenyl]pyridine

C57H66F9N3O3 — CID 162050926

IUPAC2-heptyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-hexyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-octyl-5-[4-(trifluoromethoxy)phenyl]pyridine
SMILESCCCCCCCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.CCCCCCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.CCCCCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C20H24F3NO.C19H22F3NO.C18H20F3NO/c1-2-3-4-5-6-7-8-18-12-9-17(15-24-18)16-10-13-19(14-11-16)25-20(21,22)23;1-2-3-4-5-6-7-17-11-8-16(14-23-17)15-9-12-18(13-10-15)24-19(20,21)22;1-2-3-4-5-6-16-10-7-15(13-22-16)14-8-11-17(12-9-14)23-18(19,20)21/h9-15H,2-8H2,1H3;8-14H,2-7H2,1H3;7-13H,2-6H2,1H3
InChIKeyYYNNWNPXNOWMPH-UHFFFAOYSA-N
MW1012.16 g/mol
LogP18.48
Rot. Bonds24

About 2-heptyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-hexyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-octyl-5-[4-(trifluoromethoxy)phenyl]pyridine

2-heptyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-hexyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-octyl-5-[4-(trifluoromethoxy)phenyl]pyridine (PubChem CID 162050926) has the molecular formula C57H66F9N3O3 and a molecular weight of 1012.16 g/mol. Its IUPAC name is 2-heptyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-hexyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-octyl-5-[4-(trifluoromethoxy)phenyl]pyridine.

Molecular Properties

Compound Name2-heptyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-hexyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-octyl-5-[4-(trifluoromethoxy)phenyl]pyridine
PubChem CID162050926
Molecular FormulaC57H66F9N3O3
Molecular Weight1012.16 g/mol
Exact Mass1011.50
IUPAC Name2-heptyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-hexyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-octyl-5-[4-(trifluoromethoxy)phenyl]pyridine
SMILESCCCCCCCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.CCCCCCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.CCCCCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C20H24F3NO.C19H22F3NO.C18H20F3NO/c1-2-3-4-5-6-7-8-18-12-9-17(15-24-18)16-10-13-19(14-11-16)25-20(21,22)23;1-2-3-4-5-6-7-17-11-8-16(14-23-17)15-9-12-18(13-10-15)24-19(20,21)22;1-2-3-4-5-6-16-10-7-15(13-22-16)14-8-11-17(12-9-14)23-18(19,20)21/h9-15H,2-8H2,1H3;8-14H,2-7H2,1H3;7-13H,2-6H2,1H3
InChIKeyYYNNWNPXNOWMPH-UHFFFAOYSA-N
XLogP18.48
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.16
LogP ≤ 518.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]-diphenylmethanol
CID 9829952
2-(2-Fluorophenyl)-5-[(5-methoxy-3-pyridinyl)methyl]pyridine
CID 145981780
4-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 4105676
3-(2,2-Dipyridin-3-ylethyl)-2-(3-methoxyphenyl)pyridine
CID 66829310
3-(2,2-Dipyridin-3-ylethyl)-2-[3-(trifluoromethoxy)phenyl]pyridine
CID 66829595
4'-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 630929
3-[3-(4-Trifluoromethoxybenzyl)naphthalen-2-yl]pyridine
CID 25129120
2-[2-[2-[2-[4-[6-[4-[2-[2-(2-Pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine
CID 25198629
3-(2-Fluorophenyl)-7-methoxyisoquinoline
CID 44142279
7-Methoxy-3-pyridin-3-ylisoquinoline
CID 44142282
4-{2-(6-Benzyl-3-pyridyl)-2-[3,4-di(difluoromethoxy)phenyl]ethyl}-1-pyridiniumolate
CID 44300777
2-{[5-(3-Methoxyphenyl)pyridin-3-yl]ethynyl}-6-methylpyridine
CID 44392433

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-hexyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-octyl-5-[4-(trifluoromethoxy)phenyl]pyridine?
The IUPAC name of 2-heptyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-hexyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-octyl-5-[4-(trifluoromethoxy)phenyl]pyridine (CID 162050926) is 2-heptyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-hexyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-octyl-5-[4-(trifluoromethoxy)phenyl]pyridine.
What is the SMILES notation for 2-heptyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-hexyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-octyl-5-[4-(trifluoromethoxy)phenyl]pyridine?
The canonical SMILES for 2-heptyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-hexyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-octyl-5-[4-(trifluoromethoxy)phenyl]pyridine is CCCCCCCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.CCCCCCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.CCCCCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-heptyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-hexyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-octyl-5-[4-(trifluoromethoxy)phenyl]pyridine?
The InChIKey is YYNNWNPXNOWMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO.C19H22F3NO.C18H20F3NO/c1-2-3-4-5-6-7-8-18-12-9-17(15-24-18)16-10-13-19(14-11-16)25-20(21,22)23;1-2-3-4-5-6-7-17-11-8-16(14-23-17)15-9-12-18(13-10-15)24-19(20,21)22;1-2-3-4-5-6-16-10-7-15(13-22-16)14-8-11-17(12-9-14)23-18(19,20)21/h9-15H,2-8H2,1H3;8-14H,2-7H2,1H3;7-13H,2-6H2,1H3.
What are the key properties of 2-heptyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-hexyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-octyl-5-[4-(trifluoromethoxy)phenyl]pyridine?
2-heptyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-hexyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-octyl-5-[4-(trifluoromethoxy)phenyl]pyridine has a molecular weight of 1012.16 g/mol, XLogP of 18.48, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-hexyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-octyl-5-[4-(trifluoromethoxy)phenyl]pyridine is sourced from PubChem (CID 162050926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).