N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)propanamide

C13H13F6NO2 — CID 788858

IUPACN-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)propanamide
SMILESCCC(=O)NC(OCc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F6NO2/c1-2-10(21)20-11(12(14,15)16,13(17,18)19)22-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,20,21)
InChIKeyGXBMGXVZJHPZPY-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.55
Rot. Bonds5

About N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)propanamide

N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)propanamide (PubChem CID 788858) has the molecular formula C13H13F6NO2 and a molecular weight of 329.24 g/mol. Its IUPAC name is N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)propanamide.

Molecular Properties

Compound NameN-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)propanamide
PubChem CID788858
Molecular FormulaC13H13F6NO2
Molecular Weight329.24 g/mol
Exact Mass329.09
IUPAC NameN-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)propanamide
SMILESCCC(=O)NC(OCc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F6NO2/c1-2-10(21)20-11(12(14,15)16,13(17,18)19)22-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,20,21)
InChIKeyGXBMGXVZJHPZPY-UHFFFAOYSA-N
XLogP3.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)propanamide?
The IUPAC name of N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)propanamide (CID 788858) is N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)propanamide.
What is the SMILES notation for N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)propanamide?
The canonical SMILES for N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)propanamide is CCC(=O)NC(OCc1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)propanamide?
The InChIKey is GXBMGXVZJHPZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO2/c1-2-10(21)20-11(12(14,15)16,13(17,18)19)22-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,20,21).
What are the key properties of N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)propanamide?
N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)propanamide has a molecular weight of 329.24 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)propanamide is sourced from PubChem (CID 788858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).