(E)-N-(2,2-difluoro-3-hydroxypropyl)but-2-enamide

C7H11F2NO2 — CID 104857088

IUPAC(E)-N-(2,2-difluoro-3-hydroxypropyl)but-2-enamide
SMILESC/C=C/C(=O)NCC(F)(F)CO
InChIInChI=1S/C7H11F2NO2/c1-2-3-6(12)10-4-7(8,9)5-11/h2-3,11H,4-5H2,1H3,(H,10,12)/b3-2+
InChIKeyRPBMMGPGJDNMSK-NSCUHMNNSA-N
MW179.17 g/mol
LogP0.31
Rot. Bonds4

About (E)-N-(2,2-difluoro-3-hydroxypropyl)but-2-enamide

(E)-N-(2,2-difluoro-3-hydroxypropyl)but-2-enamide (PubChem CID 104857088) has the molecular formula C7H11F2NO2 and a molecular weight of 179.17 g/mol. Its IUPAC name is (E)-N-(2,2-difluoro-3-hydroxypropyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,2-difluoro-3-hydroxypropyl)but-2-enamide
PubChem CID104857088
Molecular FormulaC7H11F2NO2
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Name(E)-N-(2,2-difluoro-3-hydroxypropyl)but-2-enamide
SMILESC/C=C/C(=O)NCC(F)(F)CO
InChIInChI=1S/C7H11F2NO2/c1-2-3-6(12)10-4-7(8,9)5-11/h2-3,11H,4-5H2,1H3,(H,10,12)/b3-2+
InChIKeyRPBMMGPGJDNMSK-NSCUHMNNSA-N
XLogP0.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,2-difluoro-3-hydroxypropyl)but-2-enamide?
The IUPAC name of (E)-N-(2,2-difluoro-3-hydroxypropyl)but-2-enamide (CID 104857088) is (E)-N-(2,2-difluoro-3-hydroxypropyl)but-2-enamide.
What is the SMILES notation for (E)-N-(2,2-difluoro-3-hydroxypropyl)but-2-enamide?
The canonical SMILES for (E)-N-(2,2-difluoro-3-hydroxypropyl)but-2-enamide is C/C=C/C(=O)NCC(F)(F)CO.
What is the InChIKey of (E)-N-(2,2-difluoro-3-hydroxypropyl)but-2-enamide?
The InChIKey is RPBMMGPGJDNMSK-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H11F2NO2/c1-2-3-6(12)10-4-7(8,9)5-11/h2-3,11H,4-5H2,1H3,(H,10,12)/b3-2+.
What are the key properties of (E)-N-(2,2-difluoro-3-hydroxypropyl)but-2-enamide?
(E)-N-(2,2-difluoro-3-hydroxypropyl)but-2-enamide has a molecular weight of 179.17 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,2-difluoro-3-hydroxypropyl)but-2-enamide is sourced from PubChem (CID 104857088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).