[(2S)-4,4-dimethyl-2-[3-(trifluoromethyl)phenyl]pentyl] acetate

C16H21F3O2 — CID 154709132

IUPAC[(2S)-4,4-dimethyl-2-[3-(trifluoromethyl)phenyl]pentyl] acetate
SMILESCC(=O)OC[C@@H](CC(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3O2/c1-11(20)21-10-13(9-15(2,3)4)12-6-5-7-14(8-12)16(17,18)19/h5-8,13H,9-10H2,1-4H3/t13-/m1/s1
InChIKeyVORQSCPYIGHBOW-CYBMUJFWSA-N
MW302.34 g/mol
LogP4.79
Rot. Bonds4

About [(2S)-4,4-dimethyl-2-[3-(trifluoromethyl)phenyl]pentyl] acetate

[(2S)-4,4-dimethyl-2-[3-(trifluoromethyl)phenyl]pentyl] acetate (PubChem CID 154709132) has the molecular formula C16H21F3O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is [(2S)-4,4-dimethyl-2-[3-(trifluoromethyl)phenyl]pentyl] acetate.

Molecular Properties

Compound Name[(2S)-4,4-dimethyl-2-[3-(trifluoromethyl)phenyl]pentyl] acetate
PubChem CID154709132
Molecular FormulaC16H21F3O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name[(2S)-4,4-dimethyl-2-[3-(trifluoromethyl)phenyl]pentyl] acetate
SMILESCC(=O)OC[C@@H](CC(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3O2/c1-11(20)21-10-13(9-15(2,3)4)12-6-5-7-14(8-12)16(17,18)19/h5-8,13H,9-10H2,1-4H3/t13-/m1/s1
InChIKeyVORQSCPYIGHBOW-CYBMUJFWSA-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 ≤ 500302.34
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Phenethyl isobutyrate
CID 7655
2-Phenylpropyl isobutyrate
CID 576240
2-Phenylpropyl butyrate
CID 576263
Benzeneethanol, beta-methyl-, 1-acetate
CID 25239
2-Phenylethyl pivalate
CID 105516
Benzenepropanol, alpha,gamma,gamma-trimethyl-, 1-acetate
CID 107098
Benzeneethanol, alpha-phenyl-, acetate
CID 90447
2-Phenylethyl trifluoroacetate
CID 568853
Ethyl (3-(trifluoromethyl)phenyl)acetate
CID 2778597
Ethyl 3,5-Bis(trifluoromethyl)phenylacetate
CID 42552891
Benzeneethanol, alpha-(2-methylpropyl)-, acetate
CID 16205306
[(1S,2R)-2-fluoro-2-phenyl-cyclopropyl]methyl acetate
CID 3011500

Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4-dimethyl-2-[3-(trifluoromethyl)phenyl]pentyl] acetate?
The IUPAC name of [(2S)-4,4-dimethyl-2-[3-(trifluoromethyl)phenyl]pentyl] acetate (CID 154709132) is [(2S)-4,4-dimethyl-2-[3-(trifluoromethyl)phenyl]pentyl] acetate.
What is the SMILES notation for [(2S)-4,4-dimethyl-2-[3-(trifluoromethyl)phenyl]pentyl] acetate?
The canonical SMILES for [(2S)-4,4-dimethyl-2-[3-(trifluoromethyl)phenyl]pentyl] acetate is CC(=O)OC[C@@H](CC(C)(C)C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2S)-4,4-dimethyl-2-[3-(trifluoromethyl)phenyl]pentyl] acetate?
The InChIKey is VORQSCPYIGHBOW-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21F3O2/c1-11(20)21-10-13(9-15(2,3)4)12-6-5-7-14(8-12)16(17,18)19/h5-8,13H,9-10H2,1-4H3/t13-/m1/s1.
What are the key properties of [(2S)-4,4-dimethyl-2-[3-(trifluoromethyl)phenyl]pentyl] acetate?
[(2S)-4,4-dimethyl-2-[3-(trifluoromethyl)phenyl]pentyl] acetate has a molecular weight of 302.34 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 [(2S)-4,4-dimethyl-2-[3-(trifluoromethyl)phenyl]pentyl] acetate is sourced from PubChem (CID 154709132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).