N-[(4-hydroxyoxan-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide

C11H18F3NO4 — CID 79039103

IUPACN-[(4-hydroxyoxan-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)NCC1(O)CCOCC1
InChIInChI=1S/C11H18F3NO4/c12-11(13,14)8-19-4-1-9(16)15-7-10(17)2-5-18-6-3-10/h17H,1-8H2,(H,15,16)
InChIKeyKIVXBHJRIGQVHT-UHFFFAOYSA-N
MW285.26 g/mol
LogP0.61
Rot. Bonds6

About N-[(4-hydroxyoxan-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide

N-[(4-hydroxyoxan-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 79039103) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is N-[(4-hydroxyoxan-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[(4-hydroxyoxan-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID79039103
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC NameN-[(4-hydroxyoxan-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)NCC1(O)CCOCC1
InChIInChI=1S/C11H18F3NO4/c12-11(13,14)8-19-4-1-9(16)15-7-10(17)2-5-18-6-3-10/h17H,1-8H2,(H,15,16)
InChIKeyKIVXBHJRIGQVHT-UHFFFAOYSA-N
XLogP0.61
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-hydroxyoxan-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide (CID 79039103) is N-[(4-hydroxyoxan-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[(4-hydroxyoxan-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[(4-hydroxyoxan-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide is O=C(CCOCC(F)(F)F)NCC1(O)CCOCC1.
What is the InChIKey of N-[(4-hydroxyoxan-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is KIVXBHJRIGQVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c12-11(13,14)8-19-4-1-9(16)15-7-10(17)2-5-18-6-3-10/h17H,1-8H2,(H,15,16).
What are the key properties of N-[(4-hydroxyoxan-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide?
N-[(4-hydroxyoxan-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 285.26 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyoxan-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 79039103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).