ethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate

C14H16ClF3O2 — CID 58288191

IUPACethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate
SMILESCCOC(=O)C(c1ccc(Cl)cc1C)[C@@H](C)C(F)(F)F
InChIInChI=1S/C14H16ClF3O2/c1-4-20-13(19)12(9(3)14(16,17)18)11-6-5-10(15)7-8(11)2/h5-7,9,12H,4H2,1-3H3/t9-,12?/m1/s1
InChIKeyILCVZSSVQFGWBM-PKEIRNPWSA-N
MW308.73 g/mol
LogP4.49
Rot. Bonds4

About ethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate

ethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate (PubChem CID 58288191) has the molecular formula C14H16ClF3O2 and a molecular weight of 308.73 g/mol. Its IUPAC name is ethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate
PubChem CID58288191
Molecular FormulaC14H16ClF3O2
Molecular Weight308.73 g/mol
Exact Mass308.08
IUPAC Nameethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate
SMILESCCOC(=O)C(c1ccc(Cl)cc1C)[C@@H](C)C(F)(F)F
InChIInChI=1S/C14H16ClF3O2/c1-4-20-13(19)12(9(3)14(16,17)18)11-6-5-10(15)7-8(11)2/h5-7,9,12H,4H2,1-3H3/t9-,12?/m1/s1
InChIKeyILCVZSSVQFGWBM-PKEIRNPWSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate
CID 118102410
ethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate
CID 55195804
ethyl 2-(2,4-dimethylphenyl)-3-methylbutanoate
CID 55120967
ethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate
CID 62963748
ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate
CID 21200432
ethyl 2-(2,3,4-trifluorophenyl)propanoate
CID 117047580
ethyl 2-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114843754
ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171227139
ethyl 4,4,4-trifluoro-3-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]butanoate
CID 76742085
(1R)-1-(4-chloro-2-methylphenyl)-2-methylbutan-1-amine
CID 130804178
diethyl 2-(2-bromo-4-chlorophenyl)propanedioate
CID 177019430
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate?
The IUPAC name of ethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate (CID 58288191) is ethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate.
What is the SMILES notation for ethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate?
The canonical SMILES for ethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate is CCOC(=O)C(c1ccc(Cl)cc1C)[C@@H](C)C(F)(F)F.
What is the InChIKey of ethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate?
The InChIKey is ILCVZSSVQFGWBM-PKEIRNPWSA-N. The full InChI is InChI=1S/C14H16ClF3O2/c1-4-20-13(19)12(9(3)14(16,17)18)11-6-5-10(15)7-8(11)2/h5-7,9,12H,4H2,1-3H3/t9-,12?/m1/s1.
What are the key properties of ethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate?
ethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate has a molecular weight of 308.73 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate is sourced from PubChem (CID 58288191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).