methyl 2-(4-chlorophenyl)-4-hydroxy-3-methyl-3-(trifluoromethyl)hexanoate

C15H18ClF3O3 — CID 155163030

IUPACmethyl 2-(4-chlorophenyl)-4-hydroxy-3-methyl-3-(trifluoromethyl)hexanoate
SMILESCCC(O)C(C)(C(C(=O)OC)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C15H18ClF3O3/c1-4-11(20)14(2,15(17,18)19)12(13(21)22-3)9-5-7-10(16)8-6-9/h5-8,11-12,20H,4H2,1-3H3
InChIKeyZCQPQCAATSSGAV-UHFFFAOYSA-N
MW338.75 g/mol
LogP3.94
Rot. Bonds5

About methyl 2-(4-chlorophenyl)-4-hydroxy-3-methyl-3-(trifluoromethyl)hexanoate

methyl 2-(4-chlorophenyl)-4-hydroxy-3-methyl-3-(trifluoromethyl)hexanoate (PubChem CID 155163030) has the molecular formula C15H18ClF3O3 and a molecular weight of 338.75 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-4-hydroxy-3-methyl-3-(trifluoromethyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-4-hydroxy-3-methyl-3-(trifluoromethyl)hexanoate
PubChem CID155163030
Molecular FormulaC15H18ClF3O3
Molecular Weight338.75 g/mol
Exact Mass338.09
IUPAC Namemethyl 2-(4-chlorophenyl)-4-hydroxy-3-methyl-3-(trifluoromethyl)hexanoate
SMILESCCC(O)C(C)(C(C(=O)OC)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C15H18ClF3O3/c1-4-11(20)14(2,15(17,18)19)12(13(21)22-3)9-5-7-10(16)8-6-9/h5-8,11-12,20H,4H2,1-3H3
InChIKeyZCQPQCAATSSGAV-UHFFFAOYSA-N
XLogP3.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 4656134
[(1R)-1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 7067068
methyl 2-(butan-2-ylamino)-2-(4-chlorophenyl)acetate
CID 54908422
dimethyl 2-[1-(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethyl]propanedioate
CID 62706789
methyl 2-(4-chlorophenyl)-3-(2,2,2-trifluoroethylamino)propanoate
CID 66617993
tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate
CID 15866780
methyl 2-[4-(1,1-difluoroethyl)phenyl]butanoate
CID 116991865
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892665
2-amino-N-[1-(4-chlorophenyl)propyl]-2-methylpropanamide
CID 61265406
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid
CID 62396823

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-4-hydroxy-3-methyl-3-(trifluoromethyl)hexanoate?
The IUPAC name of methyl 2-(4-chlorophenyl)-4-hydroxy-3-methyl-3-(trifluoromethyl)hexanoate (CID 155163030) is methyl 2-(4-chlorophenyl)-4-hydroxy-3-methyl-3-(trifluoromethyl)hexanoate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-4-hydroxy-3-methyl-3-(trifluoromethyl)hexanoate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-4-hydroxy-3-methyl-3-(trifluoromethyl)hexanoate is CCC(O)C(C)(C(C(=O)OC)c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of methyl 2-(4-chlorophenyl)-4-hydroxy-3-methyl-3-(trifluoromethyl)hexanoate?
The InChIKey is ZCQPQCAATSSGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3O3/c1-4-11(20)14(2,15(17,18)19)12(13(21)22-3)9-5-7-10(16)8-6-9/h5-8,11-12,20H,4H2,1-3H3.
What are the key properties of methyl 2-(4-chlorophenyl)-4-hydroxy-3-methyl-3-(trifluoromethyl)hexanoate?
methyl 2-(4-chlorophenyl)-4-hydroxy-3-methyl-3-(trifluoromethyl)hexanoate has a molecular weight of 338.75 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-4-hydroxy-3-methyl-3-(trifluoromethyl)hexanoate is sourced from PubChem (CID 155163030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).