2-[chloro(difluoro)methoxy]-1,3,5-trifluorobenzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentylpyridine

C25H30ClF6NO — CID 160842842

IUPAC2-[chloro(difluoro)methoxy]-1,3,5-trifluorobenzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentylpyridine
SMILESCCCCCc1ccc(C2CCC(CCF)CC2)nc1.Fc1cc(F)c(OC(F)(F)Cl)c(F)c1
InChIInChI=1S/C18H28FN.C7H2ClF5O/c1-2-3-4-5-16-8-11-18(20-14-16)17-9-6-15(7-10-17)12-13-19;8-7(12,13)14-6-4(10)1-3(9)2-5(6)11/h8,11,14-15,17H,2-7,9-10,12-13H2,1H3;1-2H
InChIKeySIGHUIXGJCSKIC-UHFFFAOYSA-N
MW509.96 g/mol
LogP8.72
Rot. Bonds9

About 2-[chloro(difluoro)methoxy]-1,3,5-trifluorobenzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentylpyridine

2-[chloro(difluoro)methoxy]-1,3,5-trifluorobenzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentylpyridine (PubChem CID 160842842) has the molecular formula C25H30ClF6NO and a molecular weight of 509.96 g/mol. Its IUPAC name is 2-[chloro(difluoro)methoxy]-1,3,5-trifluorobenzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentylpyridine.

Molecular Properties

Compound Name2-[chloro(difluoro)methoxy]-1,3,5-trifluorobenzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentylpyridine
PubChem CID160842842
Molecular FormulaC25H30ClF6NO
Molecular Weight509.96 g/mol
Exact Mass509.19
IUPAC Name2-[chloro(difluoro)methoxy]-1,3,5-trifluorobenzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentylpyridine
SMILESCCCCCc1ccc(C2CCC(CCF)CC2)nc1.Fc1cc(F)c(OC(F)(F)Cl)c(F)c1
InChIInChI=1S/C18H28FN.C7H2ClF5O/c1-2-3-4-5-16-8-11-18(20-14-16)17-9-6-15(7-10-17)12-13-19;8-7(12,13)14-6-4(10)1-3(9)2-5(6)11/h8,11,14-15,17H,2-7,9-10,12-13H2,1H3;1-2H
InChIKeySIGHUIXGJCSKIC-UHFFFAOYSA-N
XLogP8.72
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.96
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro(difluoro)methoxy]-1,3-difluoro-5-(4-fluorophenyl)benzene;1-[4-(2-fluoroethyl)cyclohexyl]-4-pentylbenzene
CID 158917041
5-heptyl-2-[4-(4-heptylcyclohexyl)cyclohexyl]pyridine;5-heptyl-2-[4-(4-hexylcyclohexyl)cyclohexyl]pyridine
CID 70426657
5-(4-hexylphenyl)-2-(4-octylcyclohexyl)pyridine
CID 19858862
5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine
CID 139626585
4-[4-cyano-3-fluoro-2-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]phenoxy]-2-fluoro-3-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]benzonitrile
CID 70350215
2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine
CID 57072579
5-(4-ethylphenyl)-2-(4-heptylcyclohexyl)pyridine
CID 19859212
2-(4-butylcyclohexyl)-5-(4-ethylphenyl)pyridine
CID 19859506
2-(2-fluoro-4-hexylphenyl)-5-(4-hexylcyclohexyl)pyridine
CID 19859815
5-heptyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424950
5-decyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424953
5-hexyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424949

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(difluoro)methoxy]-1,3,5-trifluorobenzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentylpyridine?
The IUPAC name of 2-[chloro(difluoro)methoxy]-1,3,5-trifluorobenzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentylpyridine (CID 160842842) is 2-[chloro(difluoro)methoxy]-1,3,5-trifluorobenzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentylpyridine.
What is the SMILES notation for 2-[chloro(difluoro)methoxy]-1,3,5-trifluorobenzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentylpyridine?
The canonical SMILES for 2-[chloro(difluoro)methoxy]-1,3,5-trifluorobenzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentylpyridine is CCCCCc1ccc(C2CCC(CCF)CC2)nc1.Fc1cc(F)c(OC(F)(F)Cl)c(F)c1.
What is the InChIKey of 2-[chloro(difluoro)methoxy]-1,3,5-trifluorobenzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentylpyridine?
The InChIKey is SIGHUIXGJCSKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN.C7H2ClF5O/c1-2-3-4-5-16-8-11-18(20-14-16)17-9-6-15(7-10-17)12-13-19;8-7(12,13)14-6-4(10)1-3(9)2-5(6)11/h8,11,14-15,17H,2-7,9-10,12-13H2,1H3;1-2H.
What are the key properties of 2-[chloro(difluoro)methoxy]-1,3,5-trifluorobenzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentylpyridine?
2-[chloro(difluoro)methoxy]-1,3,5-trifluorobenzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentylpyridine has a molecular weight of 509.96 g/mol, XLogP of 8.72, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(difluoro)methoxy]-1,3,5-trifluorobenzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentylpyridine is sourced from PubChem (CID 160842842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).