4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,3-dimethylmorpholine

C14H17BrF3NO — CID 107081202

IUPAC4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,3-dimethylmorpholine
SMILESCC1(C)COCCN1c1ccc(CBr)cc1C(F)(F)F
InChIInChI=1S/C14H17BrF3NO/c1-13(2)9-20-6-5-19(13)12-4-3-10(8-15)7-11(12)14(16,17)18/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyNCMWHGSTCJBQMD-UHFFFAOYSA-N
MW352.19 g/mol
LogP4.22
Rot. Bonds2

About 4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,3-dimethylmorpholine

4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,3-dimethylmorpholine (PubChem CID 107081202) has the molecular formula C14H17BrF3NO and a molecular weight of 352.19 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,3-dimethylmorpholine.

Molecular Properties

Compound Name4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,3-dimethylmorpholine
PubChem CID107081202
Molecular FormulaC14H17BrF3NO
Molecular Weight352.19 g/mol
Exact Mass351.04
IUPAC Name4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,3-dimethylmorpholine
SMILESCC1(C)COCCN1c1ccc(CBr)cc1C(F)(F)F
InChIInChI=1S/C14H17BrF3NO/c1-13(2)9-20-6-5-19(13)12-4-3-10(8-15)7-11(12)14(16,17)18/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyNCMWHGSTCJBQMD-UHFFFAOYSA-N
XLogP4.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 54.22
H-Bond Donors ≤ 50
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-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,3-dimethylmorpholine?
The IUPAC name of 4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,3-dimethylmorpholine (CID 107081202) is 4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,3-dimethylmorpholine.
What is the SMILES notation for 4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,3-dimethylmorpholine?
The canonical SMILES for 4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,3-dimethylmorpholine is CC1(C)COCCN1c1ccc(CBr)cc1C(F)(F)F.
What is the InChIKey of 4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,3-dimethylmorpholine?
The InChIKey is NCMWHGSTCJBQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO/c1-13(2)9-20-6-5-19(13)12-4-3-10(8-15)7-11(12)14(16,17)18/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of 4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,3-dimethylmorpholine?
4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,3-dimethylmorpholine has a molecular weight of 352.19 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,3-dimethylmorpholine is sourced from PubChem (CID 107081202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).