3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane

C13H14ClF3O — CID 79373159

IUPAC3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane
SMILESFC(F)(F)c1ccc(C2OCCCC2CCl)cc1
InChIInChI=1S/C13H14ClF3O/c14-8-10-2-1-7-18-12(10)9-3-5-11(6-4-9)13(15,16)17/h3-6,10,12H,1-2,7-8H2
InChIKeyQZNZCJZJOFBFID-UHFFFAOYSA-N
MW278.70 g/mol
LogP4.41
Rot. Bonds2

About 3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane

3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane (PubChem CID 79373159) has the molecular formula C13H14ClF3O and a molecular weight of 278.70 g/mol. Its IUPAC name is 3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane.

Molecular Properties

Compound Name3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane
PubChem CID79373159
Molecular FormulaC13H14ClF3O
Molecular Weight278.70 g/mol
Exact Mass278.07
IUPAC Name3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane
SMILESFC(F)(F)c1ccc(C2OCCCC2CCl)cc1
InChIInChI=1S/C13H14ClF3O/c14-8-10-2-1-7-18-12(10)9-3-5-11(6-4-9)13(15,16)17/h3-6,10,12H,1-2,7-8H2
InChIKeyQZNZCJZJOFBFID-UHFFFAOYSA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane?
The IUPAC name of 3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane (CID 79373159) is 3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane.
What is the SMILES notation for 3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane?
The canonical SMILES for 3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane is FC(F)(F)c1ccc(C2OCCCC2CCl)cc1.
What is the InChIKey of 3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane?
The InChIKey is QZNZCJZJOFBFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O/c14-8-10-2-1-7-18-12(10)9-3-5-11(6-4-9)13(15,16)17/h3-6,10,12H,1-2,7-8H2.
What are the key properties of 3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane?
3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane has a molecular weight of 278.70 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]oxane is sourced from PubChem (CID 79373159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).