3-[2-deuterio-3-(trifluoromethyl)phenyl]butyl 2,2-dimethylpropanoate

C16H21F3O2 — CID 175999941

IUPAC3-[2-deuterio-3-(trifluoromethyl)phenyl]butyl 2,2-dimethylpropanoate
SMILES[2H]c1c(C(C)CCOC(=O)C(C)(C)C)cccc1C(F)(F)F
InChIInChI=1S/C16H21F3O2/c1-11(8-9-21-14(20)15(2,3)4)12-6-5-7-13(10-12)16(17,18)19/h5-7,10-11H,8-9H2,1-4H3/i10D
InChIKeyPXXXUGPWQWRKAX-MMIHMFRQSA-N
MW303.34 g/mol
LogP4.79
Rot. Bonds4

About 3-[2-deuterio-3-(trifluoromethyl)phenyl]butyl 2,2-dimethylpropanoate

3-[2-deuterio-3-(trifluoromethyl)phenyl]butyl 2,2-dimethylpropanoate (PubChem CID 175999941) has the molecular formula C16H21F3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-[2-deuterio-3-(trifluoromethyl)phenyl]butyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[2-deuterio-3-(trifluoromethyl)phenyl]butyl 2,2-dimethylpropanoate
PubChem CID175999941
Molecular FormulaC16H21F3O2
Molecular Weight303.34 g/mol
Exact Mass303.16
IUPAC Name3-[2-deuterio-3-(trifluoromethyl)phenyl]butyl 2,2-dimethylpropanoate
SMILES[2H]c1c(C(C)CCOC(=O)C(C)(C)C)cccc1C(F)(F)F
InChIInChI=1S/C16H21F3O2/c1-11(8-9-21-14(20)15(2,3)4)12-6-5-7-13(10-12)16(17,18)19/h5-7,10-11H,8-9H2,1-4H3/i10D
InChIKeyPXXXUGPWQWRKAX-MMIHMFRQSA-N
XLogP4.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[2-deuterio-3-(trifluoromethyl)phenyl]butyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-deuterio-3-(trifluoromethyl)phenyl]butyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[2-deuterio-3-(trifluoromethyl)phenyl]butyl 2,2-dimethylpropanoate (CID 175999941) is 3-[2-deuterio-3-(trifluoromethyl)phenyl]butyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[2-deuterio-3-(trifluoromethyl)phenyl]butyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[2-deuterio-3-(trifluoromethyl)phenyl]butyl 2,2-dimethylpropanoate is [2H]c1c(C(C)CCOC(=O)C(C)(C)C)cccc1C(F)(F)F.
What is the InChIKey of 3-[2-deuterio-3-(trifluoromethyl)phenyl]butyl 2,2-dimethylpropanoate?
The InChIKey is PXXXUGPWQWRKAX-MMIHMFRQSA-N. The full InChI is InChI=1S/C16H21F3O2/c1-11(8-9-21-14(20)15(2,3)4)12-6-5-7-13(10-12)16(17,18)19/h5-7,10-11H,8-9H2,1-4H3/i10D.
What are the key properties of 3-[2-deuterio-3-(trifluoromethyl)phenyl]butyl 2,2-dimethylpropanoate?
3-[2-deuterio-3-(trifluoromethyl)phenyl]butyl 2,2-dimethylpropanoate has a molecular weight of 303.34 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-deuterio-3-(trifluoromethyl)phenyl]butyl 2,2-dimethylpropanoate is sourced from PubChem (CID 175999941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).