4-(chloromethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]oxan-4-amine

C9H15ClF3NOS — CID 106299695

IUPAC4-(chloromethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]oxan-4-amine
SMILESFC(F)(F)SCCNC1(CCl)CCOCC1
InChIInChI=1S/C9H15ClF3NOS/c10-7-8(1-4-15-5-2-8)14-3-6-16-9(11,12)13/h14H,1-7H2
InChIKeyHDRXSPCNCAQRLV-UHFFFAOYSA-N
MW277.74 g/mol
LogP2.62
Rot. Bonds5

About 4-(chloromethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]oxan-4-amine

4-(chloromethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]oxan-4-amine (PubChem CID 106299695) has the molecular formula C9H15ClF3NOS and a molecular weight of 277.74 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]oxan-4-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]oxan-4-amine
PubChem CID106299695
Molecular FormulaC9H15ClF3NOS
Molecular Weight277.74 g/mol
Exact Mass277.05
IUPAC Name4-(chloromethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]oxan-4-amine
SMILESFC(F)(F)SCCNC1(CCl)CCOCC1
InChIInChI=1S/C9H15ClF3NOS/c10-7-8(1-4-15-5-2-8)14-3-6-16-9(11,12)13/h14H,1-7H2
InChIKeyHDRXSPCNCAQRLV-UHFFFAOYSA-N
XLogP2.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.74
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]oxan-4-amine?
The IUPAC name of 4-(chloromethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]oxan-4-amine (CID 106299695) is 4-(chloromethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]oxan-4-amine.
What is the SMILES notation for 4-(chloromethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]oxan-4-amine?
The canonical SMILES for 4-(chloromethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]oxan-4-amine is FC(F)(F)SCCNC1(CCl)CCOCC1.
What is the InChIKey of 4-(chloromethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]oxan-4-amine?
The InChIKey is HDRXSPCNCAQRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClF3NOS/c10-7-8(1-4-15-5-2-8)14-3-6-16-9(11,12)13/h14H,1-7H2.
What are the key properties of 4-(chloromethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]oxan-4-amine?
4-(chloromethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]oxan-4-amine has a molecular weight of 277.74 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]oxan-4-amine is sourced from PubChem (CID 106299695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).