1-ethyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene

C16H13F5O — CID 90745916

IUPAC1-ethyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
SMILESCCc1ccccc1-c1ccc(OC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H13F5O/c1-2-11-5-3-4-6-14(11)12-7-9-13(10-8-12)22-16(20,21)15(17,18)19/h3-10H,2H2,1H3
InChIKeyKZDJBCYXAJEJTJ-UHFFFAOYSA-N
MW316.27 g/mol
LogP5.45
Rot. Bonds4

About 1-ethyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene

1-ethyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene (PubChem CID 90745916) has the molecular formula C16H13F5O and a molecular weight of 316.27 g/mol. Its IUPAC name is 1-ethyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-ethyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
PubChem CID90745916
Molecular FormulaC16H13F5O
Molecular Weight316.27 g/mol
Exact Mass316.09
IUPAC Name1-ethyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
SMILESCCc1ccccc1-c1ccc(OC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H13F5O/c1-2-11-5-3-4-6-14(11)12-7-9-13(10-8-12)22-16(20,21)15(17,18)19/h3-10H,2H2,1H3
InChIKeyKZDJBCYXAJEJTJ-UHFFFAOYSA-N
XLogP5.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.27
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene?
The IUPAC name of 1-ethyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene (CID 90745916) is 1-ethyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene.
What is the SMILES notation for 1-ethyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene?
The canonical SMILES for 1-ethyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene is CCc1ccccc1-c1ccc(OC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene?
The InChIKey is KZDJBCYXAJEJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5O/c1-2-11-5-3-4-6-14(11)12-7-9-13(10-8-12)22-16(20,21)15(17,18)19/h3-10H,2H2,1H3.
What are the key properties of 1-ethyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene?
1-ethyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene has a molecular weight of 316.27 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene is sourced from PubChem (CID 90745916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).