4-(chloromethyl)-N-(2,2,2-trifluoroethyl)oxan-4-amine

C8H13ClF3NO — CID 106299739

IUPAC4-(chloromethyl)-N-(2,2,2-trifluoroethyl)oxan-4-amine
SMILESFC(F)(F)CNC1(CCl)CCOCC1
InChIInChI=1S/C8H13ClF3NO/c9-5-7(1-3-14-4-2-7)13-6-8(10,11)12/h13H,1-6H2
InChIKeyHSYUBEYPZLRXMJ-UHFFFAOYSA-N
MW231.64 g/mol
LogP1.93
Rot. Bonds3

About 4-(chloromethyl)-N-(2,2,2-trifluoroethyl)oxan-4-amine

4-(chloromethyl)-N-(2,2,2-trifluoroethyl)oxan-4-amine (PubChem CID 106299739) has the molecular formula C8H13ClF3NO and a molecular weight of 231.64 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(2,2,2-trifluoroethyl)oxan-4-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-(2,2,2-trifluoroethyl)oxan-4-amine
PubChem CID106299739
Molecular FormulaC8H13ClF3NO
Molecular Weight231.64 g/mol
Exact Mass231.06
IUPAC Name4-(chloromethyl)-N-(2,2,2-trifluoroethyl)oxan-4-amine
SMILESFC(F)(F)CNC1(CCl)CCOCC1
InChIInChI=1S/C8H13ClF3NO/c9-5-7(1-3-14-4-2-7)13-6-8(10,11)12/h13H,1-6H2
InChIKeyHSYUBEYPZLRXMJ-UHFFFAOYSA-N
XLogP1.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(chloromethyl)-N-(2,2,2-trifluoroethyl)oxan-4-amine?
The IUPAC name of 4-(chloromethyl)-N-(2,2,2-trifluoroethyl)oxan-4-amine (CID 106299739) is 4-(chloromethyl)-N-(2,2,2-trifluoroethyl)oxan-4-amine.
What is the SMILES notation for 4-(chloromethyl)-N-(2,2,2-trifluoroethyl)oxan-4-amine?
The canonical SMILES for 4-(chloromethyl)-N-(2,2,2-trifluoroethyl)oxan-4-amine is FC(F)(F)CNC1(CCl)CCOCC1.
What is the InChIKey of 4-(chloromethyl)-N-(2,2,2-trifluoroethyl)oxan-4-amine?
The InChIKey is HSYUBEYPZLRXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClF3NO/c9-5-7(1-3-14-4-2-7)13-6-8(10,11)12/h13H,1-6H2.
What are the key properties of 4-(chloromethyl)-N-(2,2,2-trifluoroethyl)oxan-4-amine?
4-(chloromethyl)-N-(2,2,2-trifluoroethyl)oxan-4-amine has a molecular weight of 231.64 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(2,2,2-trifluoroethyl)oxan-4-amine is sourced from PubChem (CID 106299739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).