tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate

C20H20ClF3O3 — CID 58397372

IUPACtert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C(O)(c2ccc(Cl)cc2)C(F)(F)F)cc1
InChIInChI=1S/C20H20ClF3O3/c1-18(2,3)27-17(25)12-13-4-6-14(7-5-13)19(26,20(22,23)24)15-8-10-16(21)11-9-15/h4-11,26H,12H2,1-3H3
InChIKeyKMQXBHKXGSBOBB-UHFFFAOYSA-N
MW400.82 g/mol
LogP5.02
Rot. Bonds4

About tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate

tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate (PubChem CID 58397372) has the molecular formula C20H20ClF3O3 and a molecular weight of 400.82 g/mol. Its IUPAC name is tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate
PubChem CID58397372
Molecular FormulaC20H20ClF3O3
Molecular Weight400.82 g/mol
Exact Mass400.11
IUPAC Nametert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C(O)(c2ccc(Cl)cc2)C(F)(F)F)cc1
InChIInChI=1S/C20H20ClF3O3/c1-18(2,3)27-17(25)12-13-4-6-14(7-5-13)19(26,20(22,23)24)15-8-10-16(21)11-9-15/h4-11,26H,12H2,1-3H3
InChIKeyKMQXBHKXGSBOBB-UHFFFAOYSA-N
XLogP5.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.82
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate with MolForge

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Related Compounds

Chlorobenzilate
CID 10522
Chloropropylate
CID 22094
4-Biphenylcarboxylic acid, 4'-chloro-
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4'-Chloro-3'-fluoro[1,1'-biphenyl]-4-carboxylic acid
CID 2757572
(E)-4-(3-(4-Chlorophenyl)-3-oxoprop-1-en-1-yl)benzoic acid
CID 5996034
Benzenepropanoic acid, 3-chloro-4-cyclohexyl-beta-hydroxy-beta-methyl-
CID 64859
3-((1,1'-Biphenyl)-4-yl)-3-(4-chlorophenyl)-3-hydroxypropanoic acid
CID 3054480
4-(4-Chlorophenyl)-2-fluorobenzoic acid
CID 22046615
2-[4-(4-Chlorophenyl)-3-fluorophenyl]propanoic acid
CID 11630514
2-[Carboxy-(4-chlorophenyl)-phenylmethoxy]-2-methylpropanoic acid
CID 12282957
4-[(5R)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl]benzoic acid
CID 44143805

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate (CID 58397372) is tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(C(O)(c2ccc(Cl)cc2)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate?
The InChIKey is KMQXBHKXGSBOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3O3/c1-18(2,3)27-17(25)12-13-4-6-14(7-5-13)19(26,20(22,23)24)15-8-10-16(21)11-9-15/h4-11,26H,12H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate?
tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate has a molecular weight of 400.82 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate is sourced from PubChem (CID 58397372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).