3-[2-chloro-6-(trifluoromethyl)phenoxy]-N,N-dimethylpropan-1-amine

C12H15ClF3NO — CID 135218633

IUPAC3-[2-chloro-6-(trifluoromethyl)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C12H15ClF3NO/c1-17(2)7-4-8-18-11-9(12(14,15)16)5-3-6-10(11)13/h3,5-6H,4,7-8H2,1-2H3
InChIKeyZVTIGJRCQBBFGX-UHFFFAOYSA-N
MW281.70 g/mol
LogP3.69
Rot. Bonds5

About 3-[2-chloro-6-(trifluoromethyl)phenoxy]-N,N-dimethylpropan-1-amine

3-[2-chloro-6-(trifluoromethyl)phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 135218633) has the molecular formula C12H15ClF3NO and a molecular weight of 281.70 g/mol. Its IUPAC name is 3-[2-chloro-6-(trifluoromethyl)phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-chloro-6-(trifluoromethyl)phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID135218633
Molecular FormulaC12H15ClF3NO
Molecular Weight281.70 g/mol
Exact Mass281.08
IUPAC Name3-[2-chloro-6-(trifluoromethyl)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C12H15ClF3NO/c1-17(2)7-4-8-18-11-9(12(14,15)16)5-3-6-10(11)13/h3,5-6H,4,7-8H2,1-2H3
InChIKeyZVTIGJRCQBBFGX-UHFFFAOYSA-N
XLogP3.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-(trifluoromethyl)phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[2-chloro-6-(trifluoromethyl)phenoxy]-N,N-dimethylpropan-1-amine (CID 135218633) is 3-[2-chloro-6-(trifluoromethyl)phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[2-chloro-6-(trifluoromethyl)phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[2-chloro-6-(trifluoromethyl)phenoxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 3-[2-chloro-6-(trifluoromethyl)phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is ZVTIGJRCQBBFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO/c1-17(2)7-4-8-18-11-9(12(14,15)16)5-3-6-10(11)13/h3,5-6H,4,7-8H2,1-2H3.
What are the key properties of 3-[2-chloro-6-(trifluoromethyl)phenoxy]-N,N-dimethylpropan-1-amine?
3-[2-chloro-6-(trifluoromethyl)phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 281.70 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-(trifluoromethyl)phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 135218633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).