(E)-2,2-difluoro-N-(2-methylpropyl)-5-propoxypent-3-enamide

C12H21F2NO2 — CID 166767070

IUPAC(E)-2,2-difluoro-N-(2-methylpropyl)-5-propoxypent-3-enamide
SMILESCCCOC/C=C/C(F)(F)C(=O)NCC(C)C
InChIInChI=1S/C12H21F2NO2/c1-4-7-17-8-5-6-12(13,14)11(16)15-9-10(2)3/h5-6,10H,4,7-9H2,1-3H3,(H,15,16)/b6-5+
InChIKeyYPNABTCESLSQCS-AATRIKPKSA-N
MW249.30 g/mol
LogP2.38
Rot. Bonds8

About (E)-2,2-difluoro-N-(2-methylpropyl)-5-propoxypent-3-enamide

(E)-2,2-difluoro-N-(2-methylpropyl)-5-propoxypent-3-enamide (PubChem CID 166767070) has the molecular formula C12H21F2NO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is (E)-2,2-difluoro-N-(2-methylpropyl)-5-propoxypent-3-enamide.

Molecular Properties

Compound Name(E)-2,2-difluoro-N-(2-methylpropyl)-5-propoxypent-3-enamide
PubChem CID166767070
Molecular FormulaC12H21F2NO2
Molecular Weight249.30 g/mol
Exact Mass249.15
IUPAC Name(E)-2,2-difluoro-N-(2-methylpropyl)-5-propoxypent-3-enamide
SMILESCCCOC/C=C/C(F)(F)C(=O)NCC(C)C
InChIInChI=1S/C12H21F2NO2/c1-4-7-17-8-5-6-12(13,14)11(16)15-9-10(2)3/h5-6,10H,4,7-9H2,1-3H3,(H,15,16)/b6-5+
InChIKeyYPNABTCESLSQCS-AATRIKPKSA-N
XLogP2.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2,2-difluoro-N-(2-methylpropyl)-5-propoxypent-3-enamide?
The IUPAC name of (E)-2,2-difluoro-N-(2-methylpropyl)-5-propoxypent-3-enamide (CID 166767070) is (E)-2,2-difluoro-N-(2-methylpropyl)-5-propoxypent-3-enamide.
What is the SMILES notation for (E)-2,2-difluoro-N-(2-methylpropyl)-5-propoxypent-3-enamide?
The canonical SMILES for (E)-2,2-difluoro-N-(2-methylpropyl)-5-propoxypent-3-enamide is CCCOC/C=C/C(F)(F)C(=O)NCC(C)C.
What is the InChIKey of (E)-2,2-difluoro-N-(2-methylpropyl)-5-propoxypent-3-enamide?
The InChIKey is YPNABTCESLSQCS-AATRIKPKSA-N. The full InChI is InChI=1S/C12H21F2NO2/c1-4-7-17-8-5-6-12(13,14)11(16)15-9-10(2)3/h5-6,10H,4,7-9H2,1-3H3,(H,15,16)/b6-5+.
What are the key properties of (E)-2,2-difluoro-N-(2-methylpropyl)-5-propoxypent-3-enamide?
(E)-2,2-difluoro-N-(2-methylpropyl)-5-propoxypent-3-enamide has a molecular weight of 249.30 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2-difluoro-N-(2-methylpropyl)-5-propoxypent-3-enamide is sourced from PubChem (CID 166767070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).