azane;1-(2,4-dimethylphenyl)ethyl 2,2,2-trifluoroacetate

C12H16F3NO2 — CID 69335044

IUPACazane;1-(2,4-dimethylphenyl)ethyl 2,2,2-trifluoroacetate
SMILESCc1ccc(C(C)OC(=O)C(F)(F)F)c(C)c1.N
InChIInChI=1S/C12H13F3O2.H3N/c1-7-4-5-10(8(2)6-7)9(3)17-11(16)12(13,14)15;/h4-6,9H,1-3H3;1H3
InChIKeyAFCJTCPRBOZSQA-UHFFFAOYSA-N
MW263.26 g/mol
LogP3.63
Rot. Bonds2

About azane;1-(2,4-dimethylphenyl)ethyl 2,2,2-trifluoroacetate

azane;1-(2,4-dimethylphenyl)ethyl 2,2,2-trifluoroacetate (PubChem CID 69335044) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is azane;1-(2,4-dimethylphenyl)ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameazane;1-(2,4-dimethylphenyl)ethyl 2,2,2-trifluoroacetate
PubChem CID69335044
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Nameazane;1-(2,4-dimethylphenyl)ethyl 2,2,2-trifluoroacetate
SMILESCc1ccc(C(C)OC(=O)C(F)(F)F)c(C)c1.N
InChIInChI=1S/C12H13F3O2.H3N/c1-7-4-5-10(8(2)6-7)9(3)17-11(16)12(13,14)15;/h4-6,9H,1-3H3;1H3
InChIKeyAFCJTCPRBOZSQA-UHFFFAOYSA-N
XLogP3.63
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoroethyl N-[1-(2,4-dimethylphenyl)ethyl]carbamate
CID 61067503
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244026
bis((2S,3S)-3-(2,4-dimethylphenyl)butan-2-ol);[(2R,3R)-3-(2,4-dimethylphenyl)butan-2-yl] acetate
CID 158031655
ethyl 2-(2,4-dimethylphenyl)-3-methylbutanoate
CID 55120967
N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 17327567
1-[3-(2,4-dimethylphenyl)butan-2-yl]-2,4-dimethylbenzene;ethane
CID 91220313
2-[1-(2,4-dimethylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266650
methyl 4-(2,4-dimethylphenyl)-4-(methylamino)butanoate
CID 116955511
methyl 2-(2,4-dimethylphenyl)-2-fluoropropanoate
CID 105464025
ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
CID 102392309
methyl 2-bromo-2-(2,4-dimethylphenyl)acetate
CID 23510843
2-(2,4-dimethylphenyl)propanehydrazide
CID 116843832

Frequently Asked Questions

What is the IUPAC name of azane;1-(2,4-dimethylphenyl)ethyl 2,2,2-trifluoroacetate?
The IUPAC name of azane;1-(2,4-dimethylphenyl)ethyl 2,2,2-trifluoroacetate (CID 69335044) is azane;1-(2,4-dimethylphenyl)ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for azane;1-(2,4-dimethylphenyl)ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for azane;1-(2,4-dimethylphenyl)ethyl 2,2,2-trifluoroacetate is Cc1ccc(C(C)OC(=O)C(F)(F)F)c(C)c1.N.
What is the InChIKey of azane;1-(2,4-dimethylphenyl)ethyl 2,2,2-trifluoroacetate?
The InChIKey is AFCJTCPRBOZSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2.H3N/c1-7-4-5-10(8(2)6-7)9(3)17-11(16)12(13,14)15;/h4-6,9H,1-3H3;1H3.
What are the key properties of azane;1-(2,4-dimethylphenyl)ethyl 2,2,2-trifluoroacetate?
azane;1-(2,4-dimethylphenyl)ethyl 2,2,2-trifluoroacetate has a molecular weight of 263.26 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-(2,4-dimethylphenyl)ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 69335044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).