(2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate

C16H8F5NO3 — CID 71412819

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate
SMILESC=CC(=O)Nc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C16H8F5NO3/c1-2-9(23)22-8-5-3-7(4-6-8)16(24)25-15-13(20)11(18)10(17)12(19)14(15)21/h2-6H,1H2,(H,22,23)
InChIKeyIDZBXRGCYHFYQJ-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.73
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate

(2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate (PubChem CID 71412819) has the molecular formula C16H8F5NO3 and a molecular weight of 357.23 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate
PubChem CID71412819
Molecular FormulaC16H8F5NO3
Molecular Weight357.23 g/mol
Exact Mass357.04
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate
SMILESC=CC(=O)Nc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C16H8F5NO3/c1-2-9(23)22-8-5-3-7(4-6-8)16(24)25-15-13(20)11(18)10(17)12(19)14(15)21/h2-6H,1H2,(H,22,23)
InChIKeyIDZBXRGCYHFYQJ-UHFFFAOYSA-N
XLogP3.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(prop-2-enoylamino)phenyl]mercury
CID 67534138
[amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium
CID 137274434
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
CID 158715847
N-(4-methoxyphenyl)-4-(prop-2-enoylamino)benzamide
CID 166403507
cyclopropylmethyl 4-(prop-2-enoylamino)benzoate
CID 166403261
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
CID 118216332
pyridin-4-ylmethyl 4-(prop-2-enoylamino)benzoate
CID 166404376
[4-(prop-2-enoylamino)phenyl] 3-ethylbenzoate
CID 91204257
(2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate
CID 86091811
N-[1-(4-fluorophenyl)ethyl]-4-(prop-2-enoylamino)benzamide
CID 175156198
4-chloro-N-[4-(prop-2-enoylamino)phenyl]benzamide
CID 166410938
N-[4-(4-methoxyphenoxy)phenyl]prop-2-enamide
CID 135290524

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate (CID 71412819) is (2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate is C=CC(=O)Nc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate?
The InChIKey is IDZBXRGCYHFYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F5NO3/c1-2-9(23)22-8-5-3-7(4-6-8)16(24)25-15-13(20)11(18)10(17)12(19)14(15)21/h2-6H,1H2,(H,22,23).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate?
(2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate has a molecular weight of 357.23 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate is sourced from PubChem (CID 71412819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).