2-ethoxy-1,3-difluoro-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]benzene

C25H23F5O2 — CID 21282128

IUPAC2-ethoxy-1,3-difluoro-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]benzene
SMILESCCOc1c(F)cc(C(CCCc2cccc(Oc3ccccc3)c2)C(F)(F)F)cc1F
InChIInChI=1S/C25H23F5O2/c1-2-31-24-22(26)15-18(16-23(24)27)21(25(28,29)30)13-7-9-17-8-6-12-20(14-17)32-19-10-4-3-5-11-19/h3-6,8,10-12,14-16,21H,2,7,9,13H2,1H3
InChIKeyMZLOCANOPQKMHB-UHFFFAOYSA-N
MW450.45 g/mol
LogP7.82
Rot. Bonds9

About 2-ethoxy-1,3-difluoro-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]benzene

2-ethoxy-1,3-difluoro-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]benzene (PubChem CID 21282128) has the molecular formula C25H23F5O2 and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-ethoxy-1,3-difluoro-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]benzene.

Molecular Properties

Compound Name2-ethoxy-1,3-difluoro-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]benzene
PubChem CID21282128
Molecular FormulaC25H23F5O2
Molecular Weight450.45 g/mol
Exact Mass450.16
IUPAC Name2-ethoxy-1,3-difluoro-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]benzene
SMILESCCOc1c(F)cc(C(CCCc2cccc(Oc3ccccc3)c2)C(F)(F)F)cc1F
InChIInChI=1S/C25H23F5O2/c1-2-31-24-22(26)15-18(16-23(24)27)21(25(28,29)30)13-7-9-17-8-6-12-20(14-17)32-19-10-4-3-5-11-19/h3-6,8,10-12,14-16,21H,2,7,9,13H2,1H3
InChIKeyMZLOCANOPQKMHB-UHFFFAOYSA-N
XLogP7.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethoxy-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]pyridine
CID 14726689
1-phenoxy-3-[5,5,5-trifluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]benzene
CID 21282141
1-(5-fluoro-4-methylpentyl)-3-phenoxybenzene
CID 151721910
2-ethoxy-1,3-difluoro-5-[(Z)-3,3,3-trifluoro-1-[(3-phenoxyphenyl)methoxy]prop-1-en-2-yl]benzene
CID 19753519
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
1-phenoxy-3-(3-phenylpropyl)benzene
CID 173282204
1-(3-chloropropyl)-3-phenoxybenzene
CID 14030253
1,2-difluoro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269950
1-ethoxy-4-[1,1,1-trifluoro-3-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]propan-2-yl]benzene
CID 14580816
6-[3-(4-chlorophenoxy)phenyl]hexan-3-ylphosphane
CID 91091253
5-[1,1,1-trifluoro-5-(4-fluoro-3-phenoxyphenyl)pentan-2-yl]-1,3-benzodioxole
CID 14278582
1-fluoro-4-[3-(6-phenylhexyl)phenoxy]benzene
CID 58531395

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1,3-difluoro-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]benzene?
The IUPAC name of 2-ethoxy-1,3-difluoro-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]benzene (CID 21282128) is 2-ethoxy-1,3-difluoro-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]benzene.
What is the SMILES notation for 2-ethoxy-1,3-difluoro-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]benzene?
The canonical SMILES for 2-ethoxy-1,3-difluoro-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]benzene is CCOc1c(F)cc(C(CCCc2cccc(Oc3ccccc3)c2)C(F)(F)F)cc1F.
What is the InChIKey of 2-ethoxy-1,3-difluoro-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]benzene?
The InChIKey is MZLOCANOPQKMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5O2/c1-2-31-24-22(26)15-18(16-23(24)27)21(25(28,29)30)13-7-9-17-8-6-12-20(14-17)32-19-10-4-3-5-11-19/h3-6,8,10-12,14-16,21H,2,7,9,13H2,1H3.
What are the key properties of 2-ethoxy-1,3-difluoro-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]benzene?
2-ethoxy-1,3-difluoro-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]benzene has a molecular weight of 450.45 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1,3-difluoro-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]benzene is sourced from PubChem (CID 21282128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).