2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one

C7H6ClF5O2 — CID 54181035

IUPAC2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one
SMILESCCOC=C(Cl)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6ClF5O2/c1-2-15-3-4(8)5(14)6(9,10)7(11,12)13/h3H,2H2,1H3
InChIKeyPBUNECOFOPSZNA-UHFFFAOYSA-N
MW252.57 g/mol
LogP2.87
Rot. Bonds4

About 2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one

2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one (PubChem CID 54181035) has the molecular formula C7H6ClF5O2 and a molecular weight of 252.57 g/mol. Its IUPAC name is 2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one.

Molecular Properties

Compound Name2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one
PubChem CID54181035
Molecular FormulaC7H6ClF5O2
Molecular Weight252.57 g/mol
Exact Mass252.00
IUPAC Name2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one
SMILESCCOC=C(Cl)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6ClF5O2/c1-2-15-3-4(8)5(14)6(9,10)7(11,12)13/h3H,2H2,1H3
InChIKeyPBUNECOFOPSZNA-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.57
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-Ethoxy-1-chloro-1,1-difluoro-3-butene-2-one
CID 5796722
3-Chloro-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 5906493
(E)-1-chloro-1,1-difluoro-4-methoxybut-3-en-2-one
CID 89309263
(Z)-3-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one
CID 23236620
(Z)-2-chloro-1-ethoxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-one
CID 23236621
(Z)-1-chloro-4-ethoxy-1,1-difluoro-3-buten-2-one
CID 3336051
CID 3729077
CID 3729077
(E)-4,4-dichloro-1-ethoxy-5,5,5-trifluoropent-1-en-3-one
CID 17804660
(Z)-3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one
CID 17804665
CID 53947097
CID 53947097
4,4-Dichloro-1-ethoxy-5,5,5-trifluoropent-1-en-3-one
CID 54100955
3-Chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one
CID 57157017

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one?
The IUPAC name of 2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one (CID 54181035) is 2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one.
What is the SMILES notation for 2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one?
The canonical SMILES for 2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one is CCOC=C(Cl)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one?
The InChIKey is PBUNECOFOPSZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF5O2/c1-2-15-3-4(8)5(14)6(9,10)7(11,12)13/h3H,2H2,1H3.
What are the key properties of 2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one?
2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one has a molecular weight of 252.57 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one is sourced from PubChem (CID 54181035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).