1-[1,2,2,2-tetrafluoro-1-(4-phenoxyphenyl)ethyl]bicyclo[1.1.1]pentane

C19H16F4O — CID 171475300

IUPAC1-[1,2,2,2-tetrafluoro-1-(4-phenoxyphenyl)ethyl]bicyclo[1.1.1]pentane
SMILESFC(F)(F)C(F)(c1ccc(Oc2ccccc2)cc1)C12CC(C1)C2
InChIInChI=1S/C19H16F4O/c20-18(19(21,22)23,17-10-13(11-17)12-17)14-6-8-16(9-7-14)24-15-4-2-1-3-5-15/h1-9,13H,10-12H2
InChIKeyXQWYBCIGFUYUFL-UHFFFAOYSA-N
MW336.33 g/mol
LogP6.01
Rot. Bonds4

About 1-[1,2,2,2-tetrafluoro-1-(4-phenoxyphenyl)ethyl]bicyclo[1.1.1]pentane

1-[1,2,2,2-tetrafluoro-1-(4-phenoxyphenyl)ethyl]bicyclo[1.1.1]pentane (PubChem CID 171475300) has the molecular formula C19H16F4O and a molecular weight of 336.33 g/mol. Its IUPAC name is 1-[1,2,2,2-tetrafluoro-1-(4-phenoxyphenyl)ethyl]bicyclo[1.1.1]pentane.

Molecular Properties

Compound Name1-[1,2,2,2-tetrafluoro-1-(4-phenoxyphenyl)ethyl]bicyclo[1.1.1]pentane
PubChem CID171475300
Molecular FormulaC19H16F4O
Molecular Weight336.33 g/mol
Exact Mass336.11
IUPAC Name1-[1,2,2,2-tetrafluoro-1-(4-phenoxyphenyl)ethyl]bicyclo[1.1.1]pentane
SMILESFC(F)(F)C(F)(c1ccc(Oc2ccccc2)cc1)C12CC(C1)C2
InChIInChI=1S/C19H16F4O/c20-18(19(21,22)23,17-10-13(11-17)12-17)14-6-8-16(9-7-14)24-15-4-2-1-3-5-15/h1-9,13H,10-12H2
InChIKeyXQWYBCIGFUYUFL-UHFFFAOYSA-N
XLogP6.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.33
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[1,2,2,2-tetrafluoro-1-(4-phenoxyphenyl)ethyl]bicyclo[1.1.1]pentane?
The IUPAC name of 1-[1,2,2,2-tetrafluoro-1-(4-phenoxyphenyl)ethyl]bicyclo[1.1.1]pentane (CID 171475300) is 1-[1,2,2,2-tetrafluoro-1-(4-phenoxyphenyl)ethyl]bicyclo[1.1.1]pentane.
What is the SMILES notation for 1-[1,2,2,2-tetrafluoro-1-(4-phenoxyphenyl)ethyl]bicyclo[1.1.1]pentane?
The canonical SMILES for 1-[1,2,2,2-tetrafluoro-1-(4-phenoxyphenyl)ethyl]bicyclo[1.1.1]pentane is FC(F)(F)C(F)(c1ccc(Oc2ccccc2)cc1)C12CC(C1)C2.
What is the InChIKey of 1-[1,2,2,2-tetrafluoro-1-(4-phenoxyphenyl)ethyl]bicyclo[1.1.1]pentane?
The InChIKey is XQWYBCIGFUYUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4O/c20-18(19(21,22)23,17-10-13(11-17)12-17)14-6-8-16(9-7-14)24-15-4-2-1-3-5-15/h1-9,13H,10-12H2.
What are the key properties of 1-[1,2,2,2-tetrafluoro-1-(4-phenoxyphenyl)ethyl]bicyclo[1.1.1]pentane?
1-[1,2,2,2-tetrafluoro-1-(4-phenoxyphenyl)ethyl]bicyclo[1.1.1]pentane has a molecular weight of 336.33 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2,2,2-tetrafluoro-1-(4-phenoxyphenyl)ethyl]bicyclo[1.1.1]pentane is sourced from PubChem (CID 171475300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).