3-(1,1-difluoroprop-2-enyl)-N-methyloctanamide

C12H21F2NO — CID 123521031

IUPAC3-(1,1-difluoroprop-2-enyl)-N-methyloctanamide
SMILESC=CC(F)(F)C(CCCCC)CC(=O)NC
InChIInChI=1S/C12H21F2NO/c1-4-6-7-8-10(9-11(16)15-3)12(13,14)5-2/h5,10H,2,4,6-9H2,1,3H3,(H,15,16)
InChIKeyZXBMSRVOQWPAOU-UHFFFAOYSA-N
MW233.30 g/mol
LogP3.14
Rot. Bonds8

About 3-(1,1-difluoroprop-2-enyl)-N-methyloctanamide

3-(1,1-difluoroprop-2-enyl)-N-methyloctanamide (PubChem CID 123521031) has the molecular formula C12H21F2NO and a molecular weight of 233.30 g/mol. Its IUPAC name is 3-(1,1-difluoroprop-2-enyl)-N-methyloctanamide.

Molecular Properties

Compound Name3-(1,1-difluoroprop-2-enyl)-N-methyloctanamide
PubChem CID123521031
Molecular FormulaC12H21F2NO
Molecular Weight233.30 g/mol
Exact Mass233.16
IUPAC Name3-(1,1-difluoroprop-2-enyl)-N-methyloctanamide
SMILESC=CC(F)(F)C(CCCCC)CC(=O)NC
InChIInChI=1S/C12H21F2NO/c1-4-6-7-8-10(9-11(16)15-3)12(13,14)5-2/h5,10H,2,4,6-9H2,1,3H3,(H,15,16)
InChIKeyZXBMSRVOQWPAOU-UHFFFAOYSA-N
XLogP3.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-(1,1-difluoroprop-2-enyl)-N-methyloctanamide?
The IUPAC name of 3-(1,1-difluoroprop-2-enyl)-N-methyloctanamide (CID 123521031) is 3-(1,1-difluoroprop-2-enyl)-N-methyloctanamide.
What is the SMILES notation for 3-(1,1-difluoroprop-2-enyl)-N-methyloctanamide?
The canonical SMILES for 3-(1,1-difluoroprop-2-enyl)-N-methyloctanamide is C=CC(F)(F)C(CCCCC)CC(=O)NC.
What is the InChIKey of 3-(1,1-difluoroprop-2-enyl)-N-methyloctanamide?
The InChIKey is ZXBMSRVOQWPAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO/c1-4-6-7-8-10(9-11(16)15-3)12(13,14)5-2/h5,10H,2,4,6-9H2,1,3H3,(H,15,16).
What are the key properties of 3-(1,1-difluoroprop-2-enyl)-N-methyloctanamide?
3-(1,1-difluoroprop-2-enyl)-N-methyloctanamide has a molecular weight of 233.30 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroprop-2-enyl)-N-methyloctanamide is sourced from PubChem (CID 123521031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).