(E)-3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)pent-3-en-1-ol

C13H13F5O — CID 102122277

IUPAC(E)-3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)pent-3-en-1-ol
SMILESC/C=C(\CC)CC(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H13F5O/c1-3-6(4-2)5-7(19)8-9(14)11(16)13(18)12(17)10(8)15/h3,7,19H,4-5H2,1-2H3/b6-3+
InChIKeySWBCPKXEJSKTJR-ZZXKWVIFSA-N
MW280.24 g/mol
LogP4.16
Rot. Bonds4

About (E)-3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)pent-3-en-1-ol

(E)-3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)pent-3-en-1-ol (PubChem CID 102122277) has the molecular formula C13H13F5O and a molecular weight of 280.24 g/mol. Its IUPAC name is (E)-3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)pent-3-en-1-ol.

Molecular Properties

Compound Name(E)-3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)pent-3-en-1-ol
PubChem CID102122277
Molecular FormulaC13H13F5O
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Name(E)-3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)pent-3-en-1-ol
SMILESC/C=C(\CC)CC(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H13F5O/c1-3-6(4-2)5-7(19)8-9(14)11(16)13(18)12(17)10(8)15/h3,7,19H,4-5H2,1-2H3/b6-3+
InChIKeySWBCPKXEJSKTJR-ZZXKWVIFSA-N
XLogP4.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)pent-3-en-1-ol?
The IUPAC name of (E)-3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)pent-3-en-1-ol (CID 102122277) is (E)-3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)pent-3-en-1-ol.
What is the SMILES notation for (E)-3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)pent-3-en-1-ol?
The canonical SMILES for (E)-3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)pent-3-en-1-ol is C/C=C(\CC)CC(O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (E)-3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)pent-3-en-1-ol?
The InChIKey is SWBCPKXEJSKTJR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H13F5O/c1-3-6(4-2)5-7(19)8-9(14)11(16)13(18)12(17)10(8)15/h3,7,19H,4-5H2,1-2H3/b6-3+.
What are the key properties of (E)-3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)pent-3-en-1-ol?
(E)-3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)pent-3-en-1-ol has a molecular weight of 280.24 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)pent-3-en-1-ol is sourced from PubChem (CID 102122277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).