N-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide

C9H16F3NO3 — CID 43417841

IUPACN-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCCC(CO)NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-2-7(5-14)13-8(15)3-4-16-6-9(10,11)12/h7,14H,2-6H2,1H3,(H,13,15)
InChIKeyZNZSSFCFKAPWKR-UHFFFAOYSA-N
MW243.22 g/mol
LogP0.84
Rot. Bonds7

About N-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 43417841) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID43417841
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC NameN-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCCC(CO)NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-2-7(5-14)13-8(15)3-4-16-6-9(10,11)12/h7,14H,2-6H2,1H3,(H,13,15)
InChIKeyZNZSSFCFKAPWKR-UHFFFAOYSA-N
XLogP0.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 43417841) is N-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide is CCC(CO)NC(=O)CCOCC(F)(F)F.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is ZNZSSFCFKAPWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-2-7(5-14)13-8(15)3-4-16-6-9(10,11)12/h7,14H,2-6H2,1H3,(H,13,15).
What are the key properties of N-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 243.22 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 43417841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).