4-(chloromethyl)-N-(3,3,3-trifluoropropyl)oxan-4-amine

C9H15ClF3NO — CID 106299764

IUPAC4-(chloromethyl)-N-(3,3,3-trifluoropropyl)oxan-4-amine
SMILESFC(F)(F)CCNC1(CCl)CCOCC1
InChIInChI=1S/C9H15ClF3NO/c10-7-8(2-5-15-6-3-8)14-4-1-9(11,12)13/h14H,1-7H2
InChIKeyVAVQOHHHRPPYSI-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.32
Rot. Bonds4

About 4-(chloromethyl)-N-(3,3,3-trifluoropropyl)oxan-4-amine

4-(chloromethyl)-N-(3,3,3-trifluoropropyl)oxan-4-amine (PubChem CID 106299764) has the molecular formula C9H15ClF3NO and a molecular weight of 245.67 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(3,3,3-trifluoropropyl)oxan-4-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-(3,3,3-trifluoropropyl)oxan-4-amine
PubChem CID106299764
Molecular FormulaC9H15ClF3NO
Molecular Weight245.67 g/mol
Exact Mass245.08
IUPAC Name4-(chloromethyl)-N-(3,3,3-trifluoropropyl)oxan-4-amine
SMILESFC(F)(F)CCNC1(CCl)CCOCC1
InChIInChI=1S/C9H15ClF3NO/c10-7-8(2-5-15-6-3-8)14-4-1-9(11,12)13/h14H,1-7H2
InChIKeyVAVQOHHHRPPYSI-UHFFFAOYSA-N
XLogP2.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.32
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-(3,3,3-trifluoropropyl)oxan-4-amine?
The IUPAC name of 4-(chloromethyl)-N-(3,3,3-trifluoropropyl)oxan-4-amine (CID 106299764) is 4-(chloromethyl)-N-(3,3,3-trifluoropropyl)oxan-4-amine.
What is the SMILES notation for 4-(chloromethyl)-N-(3,3,3-trifluoropropyl)oxan-4-amine?
The canonical SMILES for 4-(chloromethyl)-N-(3,3,3-trifluoropropyl)oxan-4-amine is FC(F)(F)CCNC1(CCl)CCOCC1.
What is the InChIKey of 4-(chloromethyl)-N-(3,3,3-trifluoropropyl)oxan-4-amine?
The InChIKey is VAVQOHHHRPPYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClF3NO/c10-7-8(2-5-15-6-3-8)14-4-1-9(11,12)13/h14H,1-7H2.
What are the key properties of 4-(chloromethyl)-N-(3,3,3-trifluoropropyl)oxan-4-amine?
4-(chloromethyl)-N-(3,3,3-trifluoropropyl)oxan-4-amine has a molecular weight of 245.67 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(3,3,3-trifluoropropyl)oxan-4-amine is sourced from PubChem (CID 106299764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).