3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid

C11H7F5O3 — CID 169461062

IUPAC3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H7F5O3/c12-10(13,14)11(15,16)19-8-4-1-7(2-5-8)3-6-9(17)18/h1-6H,(H,17,18)
InChIKeyQUGNNYGTYKNWEC-UHFFFAOYSA-N
MW282.16 g/mol
LogP3.32
Rot. Bonds4

About 3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid

3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid (PubChem CID 169461062) has the molecular formula C11H7F5O3 and a molecular weight of 282.16 g/mol. Its IUPAC name is 3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid
PubChem CID169461062
Molecular FormulaC11H7F5O3
Molecular Weight282.16 g/mol
Exact Mass282.03
IUPAC Name3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H7F5O3/c12-10(13,14)11(15,16)19-8-4-1-7(2-5-8)3-6-9(17)18/h1-6H,(H,17,18)
InChIKeyQUGNNYGTYKNWEC-UHFFFAOYSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 70242654
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2,2-pentafluoroethoxy)benzoate
CID 154967135
(E)-3-[4-(2,4,4-trimethylpentan-2-yloxy)phenyl]prop-2-enoic acid
CID 144989112
(E)-3-[4-[difluoro-[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 89400714
3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 91006163
CID 69129935
CID 69129935
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
(E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid
CID 89401045
(E)-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 89400906
3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid
CID 123560850
(E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid
CID 116991834

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid (CID 169461062) is 3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid?
The InChIKey is QUGNNYGTYKNWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5O3/c12-10(13,14)11(15,16)19-8-4-1-7(2-5-8)3-6-9(17)18/h1-6H,(H,17,18).
What are the key properties of 3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid?
3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid has a molecular weight of 282.16 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 169461062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).