N-[4-(bromomethyl)oxan-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide

C10H15BrF3NO3 — CID 106301013

IUPACN-[4-(bromomethyl)oxan-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)NC1(CBr)CCOCC1
InChIInChI=1S/C10H15BrF3NO3/c11-6-9(1-3-17-4-2-9)15-8(16)5-18-7-10(12,13)14/h1-7H2,(H,15,16)
InChIKeyAYSIODNXFSGRED-UHFFFAOYSA-N
MW334.13 g/mol
LogP1.63
Rot. Bonds5

About N-[4-(bromomethyl)oxan-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide

N-[4-(bromomethyl)oxan-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 106301013) has the molecular formula C10H15BrF3NO3 and a molecular weight of 334.13 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID106301013
Molecular FormulaC10H15BrF3NO3
Molecular Weight334.13 g/mol
Exact Mass333.02
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)NC1(CBr)CCOCC1
InChIInChI=1S/C10H15BrF3NO3/c11-6-9(1-3-17-4-2-9)15-8(16)5-18-7-10(12,13)14/h1-7H2,(H,15,16)
InChIKeyAYSIODNXFSGRED-UHFFFAOYSA-N
XLogP1.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.13
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 106301013) is N-[4-(bromomethyl)oxan-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide is O=C(COCC(F)(F)F)NC1(CBr)CCOCC1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is AYSIODNXFSGRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrF3NO3/c11-6-9(1-3-17-4-2-9)15-8(16)5-18-7-10(12,13)14/h1-7H2,(H,15,16).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[4-(bromomethyl)oxan-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 334.13 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 106301013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).