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

C14H9F10NO3 — CID 622275

IUPAC[4-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(NCCc1ccc(OC(=O)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H9F10NO3/c15-11(16,13(19,20)21)9(26)25-6-5-7-1-3-8(4-2-7)28-10(27)12(17,18)14(22,23)24/h1-4H,5-6H2,(H,25,26)
InChIKeyBGVUHHRQJFVIIW-UHFFFAOYSA-N
MW429.21 g/mol
LogP3.65
Rot. Bonds6

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

[4-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 622275) has the molecular formula C14H9F10NO3 and a molecular weight of 429.21 g/mol. Its IUPAC name is [4-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[4-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID622275
Molecular FormulaC14H9F10NO3
Molecular Weight429.21 g/mol
Exact Mass429.04
IUPAC Name[4-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(NCCc1ccc(OC(=O)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H9F10NO3/c15-11(16,13(19,20)21)9(26)25-6-5-7-1-3-8(4-2-7)28-10(27)12(17,18)14(22,23)24/h1-4H,5-6H2,(H,25,26)
InChIKeyBGVUHHRQJFVIIW-UHFFFAOYSA-N
XLogP3.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.21
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3-tetrafluoro-N,N'-bis[2-(4-methoxyphenyl)ethyl]butanediamide
CID 2933838
[4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91741062
N-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoroacetamide;hydrochloride
CID 22906098
methyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate
CID 91749157
[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-amino-2-ethyl-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 68730670
2,2,3,3,3-pentafluoro-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 584158
2-amino-2-methyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pentanamide;hydrochloride
CID 119721542
[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
N-tert-butyl-N'-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964427
2,2,2-trifluoro-N-[2-(4-propanoylphenyl)ethyl]acetamide
CID 57296109
2,2,2-trifluoro-N-(2-naphthalen-2-ylethyl)acetamide
CID 19963458

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [4-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate (CID 622275) is [4-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [4-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [4-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate is O=C(NCCc1ccc(OC(=O)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is BGVUHHRQJFVIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F10NO3/c15-11(16,13(19,20)21)9(26)25-6-5-7-1-3-8(4-2-7)28-10(27)12(17,18)14(22,23)24/h1-4H,5-6H2,(H,25,26).
What are the key properties of [4-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate?
[4-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 429.21 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 622275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).