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

C28H28F6O — CID 139758585

IUPAC2-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene
SMILESCCCOc1c(F)cc(CCc2c(F)cc(CCc3c(F)cc(CCC)cc3F)cc2F)cc1F
InChIInChI=1S/C28H28F6O/c1-3-5-17-11-22(29)20(23(30)12-17)8-6-18-13-24(31)21(25(32)14-18)9-7-19-15-26(33)28(27(34)16-19)35-10-4-2/h11-16H,3-10H2,1-2H3
InChIKeyLCPPYTQYTFBATP-UHFFFAOYSA-N
MW494.52 g/mol
LogP7.83
Rot. Bonds11

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

2-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene (PubChem CID 139758585) has the molecular formula C28H28F6O and a molecular weight of 494.52 g/mol. Its IUPAC name is 2-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene
PubChem CID139758585
Molecular FormulaC28H28F6O
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name2-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene
SMILESCCCOc1c(F)cc(CCc2c(F)cc(CCc3c(F)cc(CCC)cc3F)cc2F)cc1F
InChIInChI=1S/C28H28F6O/c1-3-5-17-11-22(29)20(23(30)12-17)8-6-18-13-24(31)21(25(32)14-18)9-7-19-15-26(33)28(27(34)16-19)35-10-4-2/h11-16H,3-10H2,1-2H3
InChIKeyLCPPYTQYTFBATP-UHFFFAOYSA-N
XLogP7.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-[4-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-3-fluorophenyl]ethyl]-1,3-difluoro-5-propylbenzene
CID 139758572
2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene
CID 139758517
2-[2-(4-butoxy-3-fluorophenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene
CID 139758552
2-chloro-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene
CID 139758596
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-(bromomethyl)-1,3-difluoro-5-propylbenzene
CID 142578213
5-[(Z)-1,2-difluoropent-1-enyl]-2-[2-(3,5-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene
CID 22991338
2-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]ethanamine
CID 80694644
2-[4-(3-ethoxypropoxy)-3,5-difluorophenyl]ethanamine
CID 79888054
1,3-difluoro-2,5-dipentylbenzene
CID 138738043
N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine
CID 79892240

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene?
The IUPAC name of 2-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene (CID 139758585) is 2-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene is CCCOc1c(F)cc(CCc2c(F)cc(CCc3c(F)cc(CCC)cc3F)cc2F)cc1F.
What is the InChIKey of 2-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene?
The InChIKey is LCPPYTQYTFBATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6O/c1-3-5-17-11-22(29)20(23(30)12-17)8-6-18-13-24(31)21(25(32)14-18)9-7-19-15-26(33)28(27(34)16-19)35-10-4-2/h11-16H,3-10H2,1-2H3.
What are the key properties of 2-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene?
2-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene has a molecular weight of 494.52 g/mol, XLogP of 7.83, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene is sourced from PubChem (CID 139758585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).