[1-(4-hydroxyphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl] 2,2,3,3,3-pentafluoropropanoate

C14H9F10NO4 — CID 88522903

IUPAC[1-(4-hydroxyphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(NCC(OC(=O)C(F)(F)C(F)(F)F)c1ccc(O)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H9F10NO4/c15-11(16,13(19,20)21)9(27)25-5-8(6-1-3-7(26)4-2-6)29-10(28)12(17,18)14(22,23)24/h1-4,8,26H,5H2,(H,25,27)
InChIKeyJWICPFTULJRQEE-UHFFFAOYSA-N
MW445.21 g/mol
LogP3.49
Rot. Bonds6

About [1-(4-hydroxyphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl] 2,2,3,3,3-pentafluoropropanoate

[1-(4-hydroxyphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 88522903) has the molecular formula C14H9F10NO4 and a molecular weight of 445.21 g/mol. Its IUPAC name is [1-(4-hydroxyphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[1-(4-hydroxyphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID88522903
Molecular FormulaC14H9F10NO4
Molecular Weight445.21 g/mol
Exact Mass445.04
IUPAC Name[1-(4-hydroxyphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(NCC(OC(=O)C(F)(F)C(F)(F)F)c1ccc(O)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H9F10NO4/c15-11(16,13(19,20)21)9(27)25-5-8(6-1-3-7(26)4-2-6)29-10(28)12(17,18)14(22,23)24/h1-4,8,26H,5H2,(H,25,27)
InChIKeyJWICPFTULJRQEE-UHFFFAOYSA-N
XLogP3.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.21
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 597975
[2-[2-(2,2,3,3,3-pentafluoropropanoylamino)-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 600575
[4-[1-ethoxy-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 634787
[2-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]ethyl] 2,2,3,3,3-pentafluoropropanoate
CID 539201
2,2,3,3,3-pentafluoro-N-[2-hydroxy-3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]propanamide
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[4-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 622275
2,2,3,3,4,4,4-heptafluoro-N-(2-hydroxy-2-phenylethyl)butanamide
CID 3253809
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CID 18442214
tert-butyl N-[(2S)-2-(4-hydroxyphenyl)propyl]carbamate
CID 129383215
[5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate
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CID 20564816
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Frequently Asked Questions

What is the IUPAC name of [1-(4-hydroxyphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [1-(4-hydroxyphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl] 2,2,3,3,3-pentafluoropropanoate (CID 88522903) is [1-(4-hydroxyphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [1-(4-hydroxyphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [1-(4-hydroxyphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl] 2,2,3,3,3-pentafluoropropanoate is O=C(NCC(OC(=O)C(F)(F)C(F)(F)F)c1ccc(O)cc1)C(F)(F)C(F)(F)F.
What is the InChIKey of [1-(4-hydroxyphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is JWICPFTULJRQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F10NO4/c15-11(16,13(19,20)21)9(27)25-5-8(6-1-3-7(26)4-2-6)29-10(28)12(17,18)14(22,23)24/h1-4,8,26H,5H2,(H,25,27).
What are the key properties of [1-(4-hydroxyphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl] 2,2,3,3,3-pentafluoropropanoate?
[1-(4-hydroxyphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 445.21 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-hydroxyphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 88522903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).