ethyl 2-(prop-2-enoylamino)-4-(1,2,3-trifluoropropoxy)benzoate

C15H16F3NO4 — CID 175559382

IUPACethyl 2-(prop-2-enoylamino)-4-(1,2,3-trifluoropropoxy)benzoate
SMILESC=CC(=O)Nc1cc(OC(F)C(F)CF)ccc1C(=O)OCC
InChIInChI=1S/C15H16F3NO4/c1-3-13(20)19-12-7-9(23-14(18)11(17)8-16)5-6-10(12)15(21)22-4-2/h3,5-7,11,14H,1,4,8H2,2H3,(H,19,20)
InChIKeyWIXSTAOJGRGVRP-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.97
Rot. Bonds8

About ethyl 2-(prop-2-enoylamino)-4-(1,2,3-trifluoropropoxy)benzoate

ethyl 2-(prop-2-enoylamino)-4-(1,2,3-trifluoropropoxy)benzoate (PubChem CID 175559382) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is ethyl 2-(prop-2-enoylamino)-4-(1,2,3-trifluoropropoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-(prop-2-enoylamino)-4-(1,2,3-trifluoropropoxy)benzoate
PubChem CID175559382
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Nameethyl 2-(prop-2-enoylamino)-4-(1,2,3-trifluoropropoxy)benzoate
SMILESC=CC(=O)Nc1cc(OC(F)C(F)CF)ccc1C(=O)OCC
InChIInChI=1S/C15H16F3NO4/c1-3-13(20)19-12-7-9(23-14(18)11(17)8-16)5-6-10(12)15(21)22-4-2/h3,5-7,11,14H,1,4,8H2,2H3,(H,19,20)
InChIKeyWIXSTAOJGRGVRP-UHFFFAOYSA-N
XLogP2.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-bromo-4-(prop-2-enoylamino)benzoate
CID 43623883
N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 881958
ethyl 4-fluoro-2-hydrazinylbenzoate
CID 131143965
ethyl 2-(4-fluoro-2-methylanilino)-4-methoxybenzoate
CID 155452288
ethyl 2-chloro-4-propan-2-yloxybenzoate
CID 82551782
ethyl 4-chloro-2-[(2,6-dichlorobenzoyl)amino]benzoate
CID 44577383
ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate
CID 134643956
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533
ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate
CID 139799461
ethyl 2-(difluoromethoxy)-4-hydrazinylbenzoate
CID 134642092
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
N-[3-(fluoromethyl)-2-methylphenyl]prop-2-enamide
CID 122415346

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(prop-2-enoylamino)-4-(1,2,3-trifluoropropoxy)benzoate?
The IUPAC name of ethyl 2-(prop-2-enoylamino)-4-(1,2,3-trifluoropropoxy)benzoate (CID 175559382) is ethyl 2-(prop-2-enoylamino)-4-(1,2,3-trifluoropropoxy)benzoate.
What is the SMILES notation for ethyl 2-(prop-2-enoylamino)-4-(1,2,3-trifluoropropoxy)benzoate?
The canonical SMILES for ethyl 2-(prop-2-enoylamino)-4-(1,2,3-trifluoropropoxy)benzoate is C=CC(=O)Nc1cc(OC(F)C(F)CF)ccc1C(=O)OCC.
What is the InChIKey of ethyl 2-(prop-2-enoylamino)-4-(1,2,3-trifluoropropoxy)benzoate?
The InChIKey is WIXSTAOJGRGVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-3-13(20)19-12-7-9(23-14(18)11(17)8-16)5-6-10(12)15(21)22-4-2/h3,5-7,11,14H,1,4,8H2,2H3,(H,19,20).
What are the key properties of ethyl 2-(prop-2-enoylamino)-4-(1,2,3-trifluoropropoxy)benzoate?
ethyl 2-(prop-2-enoylamino)-4-(1,2,3-trifluoropropoxy)benzoate has a molecular weight of 331.29 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(prop-2-enoylamino)-4-(1,2,3-trifluoropropoxy)benzoate is sourced from PubChem (CID 175559382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).