2,2,3,3-tetrafluoropropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate

C17H13F4NO3 — CID 27055413

IUPAC2,2,3,3-tetrafluoropropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate
SMILESO=C(/C=C/C(=O)OCC(F)(F)C(F)F)Nc1cccc2ccccc12
InChIInChI=1S/C17H13F4NO3/c18-16(19)17(20,21)10-25-15(24)9-8-14(23)22-13-7-3-5-11-4-1-2-6-12(11)13/h1-9,16H,10H2,(H,22,23)/b9-8+
InChIKeyOXANBZDSMQUSGQ-CMDGGOBGSA-N
MW355.29 g/mol
LogP3.78
Rot. Bonds6

About 2,2,3,3-tetrafluoropropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate

2,2,3,3-tetrafluoropropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate (PubChem CID 27055413) has the molecular formula C17H13F4NO3 and a molecular weight of 355.29 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate
PubChem CID27055413
Molecular FormulaC17H13F4NO3
Molecular Weight355.29 g/mol
Exact Mass355.08
IUPAC Name2,2,3,3-tetrafluoropropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate
SMILESO=C(/C=C/C(=O)OCC(F)(F)C(F)F)Nc1cccc2ccccc12
InChIInChI=1S/C17H13F4NO3/c18-16(19)17(20,21)10-25-15(24)9-8-14(23)22-13-7-3-5-11-4-1-2-6-12(11)13/h1-9,16H,10H2,(H,22,23)/b9-8+
InChIKeyOXANBZDSMQUSGQ-CMDGGOBGSA-N
XLogP3.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate (CID 27055413) is 2,2,3,3-tetrafluoropropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate is O=C(/C=C/C(=O)OCC(F)(F)C(F)F)Nc1cccc2ccccc12.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate?
The InChIKey is OXANBZDSMQUSGQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H13F4NO3/c18-16(19)17(20,21)10-25-15(24)9-8-14(23)22-13-7-3-5-11-4-1-2-6-12(11)13/h1-9,16H,10H2,(H,22,23)/b9-8+.
What are the key properties of 2,2,3,3-tetrafluoropropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate?
2,2,3,3-tetrafluoropropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate has a molecular weight of 355.29 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl (E)-4-(naphthalen-1-ylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 27055413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).