5-bromo-2-chloropyridine;2-chloro-5-(4-propylphenyl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylphenyl)pyridine;(4-propylphenyl)boronic acid

C55H48BBrCl2F7N3O3 — CID 158614480

IUPAC5-bromo-2-chloropyridine;2-chloro-5-(4-propylphenyl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylphenyl)pyridine;(4-propylphenyl)boronic acid
SMILESCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)nc2)cc1.CCCc1ccc(-c2ccc(Cl)nc2)cc1.CCCc1ccc(B(O)O)cc1.Clc1ccc(Br)cn1
InChIInChI=1S/C27H18F7NO.C14H14ClN.C9H13BO2.C5H3BrClN/c1-2-3-15-4-6-16(7-5-15)17-8-9-24(35-14-17)18-10-20(28)25(21(29)11-18)27(33,34)36-19-12-22(30)26(32)23(31)13-19;1-2-3-11-4-6-12(7-5-11)13-8-9-14(15)16-10-13;1-2-3-8-4-6-9(7-5-8)10(11)12;6-4-1-2-5(7)8-3-4/h4-14H,2-3H2,1H3;4-10H,2-3H2,1H3;4-7,11-12H,2-3H2,1H3;1-3H
InChIKeyHXFLIXDTCQFSBT-UHFFFAOYSA-N
MW1093.61 g/mol
LogP15.36
Rot. Bonds13

About 5-bromo-2-chloropyridine;2-chloro-5-(4-propylphenyl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylphenyl)pyridine;(4-propylphenyl)boronic acid

5-bromo-2-chloropyridine;2-chloro-5-(4-propylphenyl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylphenyl)pyridine;(4-propylphenyl)boronic acid (PubChem CID 158614480) has the molecular formula C55H48BBrCl2F7N3O3 and a molecular weight of 1093.61 g/mol. Its IUPAC name is 5-bromo-2-chloropyridine;2-chloro-5-(4-propylphenyl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylphenyl)pyridine;(4-propylphenyl)boronic acid.

Molecular Properties

Compound Name5-bromo-2-chloropyridine;2-chloro-5-(4-propylphenyl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylphenyl)pyridine;(4-propylphenyl)boronic acid
PubChem CID158614480
Molecular FormulaC55H48BBrCl2F7N3O3
Molecular Weight1093.61 g/mol
Exact Mass1091.22
IUPAC Name5-bromo-2-chloropyridine;2-chloro-5-(4-propylphenyl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylphenyl)pyridine;(4-propylphenyl)boronic acid
SMILESCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)nc2)cc1.CCCc1ccc(-c2ccc(Cl)nc2)cc1.CCCc1ccc(B(O)O)cc1.Clc1ccc(Br)cn1
InChIInChI=1S/C27H18F7NO.C14H14ClN.C9H13BO2.C5H3BrClN/c1-2-3-15-4-6-16(7-5-15)17-8-9-24(35-14-17)18-10-20(28)25(21(29)11-18)27(33,34)36-19-12-22(30)26(32)23(31)13-19;1-2-3-11-4-6-12(7-5-11)13-8-9-14(15)16-10-13;1-2-3-8-4-6-9(7-5-8)10(11)12;6-4-1-2-5(7)8-3-4/h4-14H,2-3H2,1H3;4-10H,2-3H2,1H3;4-7,11-12H,2-3H2,1H3;1-3H
InChIKeyHXFLIXDTCQFSBT-UHFFFAOYSA-N
XLogP15.36
TPSA88.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.61
LogP ≤ 515.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[4-[4-[(4-Chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383331
2-[4-[4-[(4-Chloro-3,5-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383424
2-[4-[4-[[4-(4-Chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383459
2-[4-[4-[4-[(4-Chloro-3,5-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383528
2-[4-[4-[[4-(4-Chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383549
2-[4-[[4-[4-(4-Chloro-3,5-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyridine
CID 58383675
2-[4-[4-[4-[(4-Chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-pentylpyridine
CID 58383790
2-Chloro-5-[2-(4-pentylphenyl)ethyl]pyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-(trifluoromethyl)pyridine
CID 88528371
2-Chloro-5-[4-(4-ethoxyphenyl)-2-(4-pentylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]pyridine
CID 88528373
1-Chloro-2,4-dimethylbenzene;1-(1,1-difluoroethyl)-4-methylbenzene;1,2-difluoro-3-methylbenzene;1-fluoro-2,4-dimethylbenzene;1-fluoro-2-methyl-4-(trifluoromethoxy)benzene;2-methylpyridine;3-methylpyridine;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,4-xylene
CID 157262153
2-[4-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-prop-1-enylpyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propylpyridine
CID 157410364
5-Bromo-2-chloro-3-fluoropyridine;2-chloro-3-fluoro-5-prop-1-ynylpyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-propylpyridine;prop-1-yne
CID 157716248

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloropyridine;2-chloro-5-(4-propylphenyl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylphenyl)pyridine;(4-propylphenyl)boronic acid?
The IUPAC name of 5-bromo-2-chloropyridine;2-chloro-5-(4-propylphenyl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylphenyl)pyridine;(4-propylphenyl)boronic acid (CID 158614480) is 5-bromo-2-chloropyridine;2-chloro-5-(4-propylphenyl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylphenyl)pyridine;(4-propylphenyl)boronic acid.
What is the SMILES notation for 5-bromo-2-chloropyridine;2-chloro-5-(4-propylphenyl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylphenyl)pyridine;(4-propylphenyl)boronic acid?
The canonical SMILES for 5-bromo-2-chloropyridine;2-chloro-5-(4-propylphenyl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylphenyl)pyridine;(4-propylphenyl)boronic acid is CCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)nc2)cc1.CCCc1ccc(-c2ccc(Cl)nc2)cc1.CCCc1ccc(B(O)O)cc1.Clc1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-chloropyridine;2-chloro-5-(4-propylphenyl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylphenyl)pyridine;(4-propylphenyl)boronic acid?
The InChIKey is HXFLIXDTCQFSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F7NO.C14H14ClN.C9H13BO2.C5H3BrClN/c1-2-3-15-4-6-16(7-5-15)17-8-9-24(35-14-17)18-10-20(28)25(21(29)11-18)27(33,34)36-19-12-22(30)26(32)23(31)13-19;1-2-3-11-4-6-12(7-5-11)13-8-9-14(15)16-10-13;1-2-3-8-4-6-9(7-5-8)10(11)12;6-4-1-2-5(7)8-3-4/h4-14H,2-3H2,1H3;4-10H,2-3H2,1H3;4-7,11-12H,2-3H2,1H3;1-3H.
What are the key properties of 5-bromo-2-chloropyridine;2-chloro-5-(4-propylphenyl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylphenyl)pyridine;(4-propylphenyl)boronic acid?
5-bromo-2-chloropyridine;2-chloro-5-(4-propylphenyl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylphenyl)pyridine;(4-propylphenyl)boronic acid has a molecular weight of 1093.61 g/mol, XLogP of 15.36, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloropyridine;2-chloro-5-(4-propylphenyl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylphenyl)pyridine;(4-propylphenyl)boronic acid is sourced from PubChem (CID 158614480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).