2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyloxolane

C21H22F4O — CID 58555817

IUPAC2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyloxolane
SMILESCCCC1CCC(CCc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)O1
InChIInChI=1S/C21H22F4O/c1-2-3-15-7-8-16(26-15)6-4-13-5-9-17(18(22)10-13)14-11-19(23)21(25)20(24)12-14/h5,9-12,15-16H,2-4,6-8H2,1H3
InChIKeyXIJZKZHDTLBSHC-UHFFFAOYSA-N
MW366.40 g/mol
LogP6.19
Rot. Bonds6

About 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyloxolane

2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyloxolane (PubChem CID 58555817) has the molecular formula C21H22F4O and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyloxolane.

Molecular Properties

Compound Name2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyloxolane
PubChem CID58555817
Molecular FormulaC21H22F4O
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC Name2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyloxolane
SMILESCCCC1CCC(CCc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)O1
InChIInChI=1S/C21H22F4O/c1-2-3-15-7-8-16(26-15)6-4-13-5-9-17(18(22)10-13)14-11-19(23)21(25)20(24)12-14/h5,9-12,15-16H,2-4,6-8H2,1H3
InChIKeyXIJZKZHDTLBSHC-UHFFFAOYSA-N
XLogP6.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.40
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyloxolane
CID 58555755
2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58839855
1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 70810720
1,2,3-trifluoro-5-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethyl]phenyl]benzene
CID 18513410
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-5-propyloxolane
CID 58555511
fluoromethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 161382729
ethane;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 144658313
2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-1-[4-(trifluoromethyl)phenyl]benzene
CID 54061362
2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-methyl-5-propyl-1,3-dioxan-2-ol
CID 126725287
5-[4-[2-[4-[4-(2-butoxy-1,2-difluoroethenyl)phenyl]cyclohexyl]ethyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 123198490
1,3-difluoro-5-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59246928
2-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-5-propyloxolane
CID 58555826

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyloxolane?
The IUPAC name of 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyloxolane (CID 58555817) is 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyloxolane.
What is the SMILES notation for 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyloxolane?
The canonical SMILES for 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyloxolane is CCCC1CCC(CCc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)O1.
What is the InChIKey of 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyloxolane?
The InChIKey is XIJZKZHDTLBSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4O/c1-2-3-15-7-8-16(26-15)6-4-13-5-9-17(18(22)10-13)14-11-19(23)21(25)20(24)12-14/h5,9-12,15-16H,2-4,6-8H2,1H3.
What are the key properties of 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyloxolane?
2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyloxolane has a molecular weight of 366.40 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyloxolane is sourced from PubChem (CID 58555817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).