2-chloro-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene

C25H23ClF4 — CID 139758596

IUPAC2-chloro-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene
SMILESCCCc1ccc(CCc2cc(F)c(CCc3cc(F)c(Cl)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C25H23ClF4/c1-2-3-16-4-6-17(7-5-16)8-9-18-12-21(27)20(22(28)13-18)11-10-19-14-23(29)25(26)24(30)15-19/h4-7,12-15H,2-3,8-11H2,1H3
InChIKeyKAQHPASAFPKSTM-UHFFFAOYSA-N
MW434.90 g/mol
LogP7.42
Rot. Bonds8

About 2-chloro-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene

2-chloro-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene (PubChem CID 139758596) has the molecular formula C25H23ClF4 and a molecular weight of 434.90 g/mol. Its IUPAC name is 2-chloro-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-chloro-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene
PubChem CID139758596
Molecular FormulaC25H23ClF4
Molecular Weight434.90 g/mol
Exact Mass434.14
IUPAC Name2-chloro-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene
SMILESCCCc1ccc(CCc2cc(F)c(CCc3cc(F)c(Cl)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C25H23ClF4/c1-2-3-16-4-6-17(7-5-16)8-9-18-12-21(27)20(22(28)13-18)11-10-19-14-23(29)25(26)24(30)15-19/h4-7,12-15H,2-3,8-11H2,1H3
InChIKeyKAQHPASAFPKSTM-UHFFFAOYSA-N
XLogP7.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene
CID 139758575
2-[2-[3,5-difluoro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]-1,3-difluoro-5-propylbenzene
CID 139758592
2-chloro-5-[2-[2,6-difluoro-4-[2-[4-[2-(4-methylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene
CID 54569734
2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene
CID 54017696
2-[2-(4-butoxy-3-fluorophenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene
CID 139758552
2-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857816
2-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene
CID 139758585
2-[2-(4-chlorophenyl)ethyl]-5-[2-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]ethyl]-1,3-difluorobenzene
CID 54005968
2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene
CID 139758517
2-(bromomethyl)-1,3-difluoro-5-propylbenzene
CID 142578213
2-[2-[4-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-3-fluorophenyl]ethyl]-1,3-difluoro-5-propylbenzene
CID 139758572
2,3-dichloro-1-(4-propylphenyl)-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
CID 118858550

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene?
The IUPAC name of 2-chloro-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene (CID 139758596) is 2-chloro-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-chloro-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene?
The canonical SMILES for 2-chloro-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene is CCCc1ccc(CCc2cc(F)c(CCc3cc(F)c(Cl)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2-chloro-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene?
The InChIKey is KAQHPASAFPKSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF4/c1-2-3-16-4-6-17(7-5-16)8-9-18-12-21(27)20(22(28)13-18)11-10-19-14-23(29)25(26)24(30)15-19/h4-7,12-15H,2-3,8-11H2,1H3.
What are the key properties of 2-chloro-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene?
2-chloro-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene has a molecular weight of 434.90 g/mol, XLogP of 7.42, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene is sourced from PubChem (CID 139758596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).