2-chloro-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;2-chloro-3-fluoro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;(4-propylcyclohexen-1-yl) trifluoromethanesulfonate

C64H71BCl2F13N3O4S — CID 162180928

IUPAC2-chloro-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;2-chloro-3-fluoro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;(4-propylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCC1(C)CB(c2cnc(Cl)c(F)c2)CC1(C)C.CCCC1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CCCC1CC=C(c2cnc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)CC1.CCCC1CC=C(c2cnc(Cl)c(F)c2)CC1
InChIInChI=1S/C27H21F8NO.C14H17ClFN.C13H18BClFN.C10H15F3O3S/c1-2-3-14-4-6-15(7-5-14)17-10-23(32)26(36-13-17)16-8-19(28)24(20(29)9-16)27(34,35)37-18-11-21(30)25(33)22(31)12-18;1-2-3-10-4-6-11(7-5-10)12-8-13(16)14(15)17-9-12;1-12(2)7-14(8-13(12,3)4)9-5-10(16)11(15)17-6-9;1-2-3-8-4-6-9(7-5-8)16-17(14,15)10(11,12)13/h6,8-14H,2-5,7H2,1H3;6,8-10H,2-5,7H2,1H3;5-6H,7-8H2,1-4H3;6,8H,2-5,7H2,1H3
InChIKeyZOZUYZSFLOFGQN-UHFFFAOYSA-N
MW1307.05 g/mol
LogP20.53
Rot. Bonds15

About 2-chloro-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;2-chloro-3-fluoro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;(4-propylcyclohexen-1-yl) trifluoromethanesulfonate

2-chloro-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;2-chloro-3-fluoro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;(4-propylcyclohexen-1-yl) trifluoromethanesulfonate (PubChem CID 162180928) has the molecular formula C64H71BCl2F13N3O4S and a molecular weight of 1307.05 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;2-chloro-3-fluoro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;(4-propylcyclohexen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;2-chloro-3-fluoro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;(4-propylcyclohexen-1-yl) trifluoromethanesulfonate
PubChem CID162180928
Molecular FormulaC64H71BCl2F13N3O4S
Molecular Weight1307.05 g/mol
Exact Mass1305.44
IUPAC Name2-chloro-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;2-chloro-3-fluoro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;(4-propylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCC1(C)CB(c2cnc(Cl)c(F)c2)CC1(C)C.CCCC1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CCCC1CC=C(c2cnc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)CC1.CCCC1CC=C(c2cnc(Cl)c(F)c2)CC1
InChIInChI=1S/C27H21F8NO.C14H17ClFN.C13H18BClFN.C10H15F3O3S/c1-2-3-14-4-6-15(7-5-14)17-10-23(32)26(36-13-17)16-8-19(28)24(20(29)9-16)27(34,35)37-18-11-21(30)25(33)22(31)12-18;1-2-3-10-4-6-11(7-5-10)12-8-13(16)14(15)17-9-12;1-12(2)7-14(8-13(12,3)4)9-5-10(16)11(15)17-6-9;1-2-3-8-4-6-9(7-5-8)16-17(14,15)10(11,12)13/h6,8-14H,2-5,7H2,1H3;6,8-10H,2-5,7H2,1H3;5-6H,7-8H2,1-4H3;6,8H,2-5,7H2,1H3
InChIKeyZOZUYZSFLOFGQN-UHFFFAOYSA-N
XLogP20.53
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001307.05
LogP ≤ 520.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-chloro-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;2-chloro-3-fluoro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;(4-propylcyclohexen-1-yl) trifluoromethanesulfonate with MolForge

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Related Compounds

2-chloro-5-(4-propylcyclohexen-1-yl)pyridine;[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine
CID 160978467
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,3,4,4-tetramethylborolane
CID 59330230
2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-[2,6-dimethyl-4-(4-propylcyclohexen-1-yl)phenyl]-1,3-dimethylbenzene
CID 59489020
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexen-1-yl)benzene
CID 118601350
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]pyrimidine
CID 58383622
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyrimidine
CID 58090396
[6-[2,3-difluoro-4-(4-propylcyclohexen-1-yl)phenyl]-2-fluoro-3-(trifluoromethoxy)phenyl] trifluoromethanesulfonate
CID 137370228
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyridine
CID 58090397
[4-(2-oxobutyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 88961431
5-[4-[(4-chloro-3,5-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-2-propyl-2,3-dihydro-1H-indene
CID 123148079
2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-[4-(ethoxymethyl)cyclohexen-1-yl]-1,3-difluorobenzene
CID 134222763
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol
CID 126725199

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;2-chloro-3-fluoro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;(4-propylcyclohexen-1-yl) trifluoromethanesulfonate?
The IUPAC name of 2-chloro-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;2-chloro-3-fluoro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;(4-propylcyclohexen-1-yl) trifluoromethanesulfonate (CID 162180928) is 2-chloro-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;2-chloro-3-fluoro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;(4-propylcyclohexen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for 2-chloro-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;2-chloro-3-fluoro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;(4-propylcyclohexen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for 2-chloro-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;2-chloro-3-fluoro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;(4-propylcyclohexen-1-yl) trifluoromethanesulfonate is CC1(C)CB(c2cnc(Cl)c(F)c2)CC1(C)C.CCCC1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CCCC1CC=C(c2cnc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)CC1.CCCC1CC=C(c2cnc(Cl)c(F)c2)CC1.
What is the InChIKey of 2-chloro-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;2-chloro-3-fluoro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;(4-propylcyclohexen-1-yl) trifluoromethanesulfonate?
The InChIKey is ZOZUYZSFLOFGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F8NO.C14H17ClFN.C13H18BClFN.C10H15F3O3S/c1-2-3-14-4-6-15(7-5-14)17-10-23(32)26(36-13-17)16-8-19(28)24(20(29)9-16)27(34,35)37-18-11-21(30)25(33)22(31)12-18;1-2-3-10-4-6-11(7-5-10)12-8-13(16)14(15)17-9-12;1-12(2)7-14(8-13(12,3)4)9-5-10(16)11(15)17-6-9;1-2-3-8-4-6-9(7-5-8)16-17(14,15)10(11,12)13/h6,8-14H,2-5,7H2,1H3;6,8-10H,2-5,7H2,1H3;5-6H,7-8H2,1-4H3;6,8H,2-5,7H2,1H3.
What are the key properties of 2-chloro-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;2-chloro-3-fluoro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;(4-propylcyclohexen-1-yl) trifluoromethanesulfonate?
2-chloro-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;2-chloro-3-fluoro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;(4-propylcyclohexen-1-yl) trifluoromethanesulfonate has a molecular weight of 1307.05 g/mol, XLogP of 20.53, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;2-chloro-3-fluoro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;(4-propylcyclohexen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 162180928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).