1,1-bis(4-chlorophenyl)ethyl 2,2,2-trifluoroacetate

C16H11Cl2F3O2 — CID 91751426

IUPAC1,1-bis(4-chlorophenyl)ethyl 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl2F3O2/c1-15(23-14(22)16(19,20)21,10-2-6-12(17)7-3-10)11-4-8-13(18)9-5-11/h2-9H,1H3
InChIKeyDGCXBBRJRFHPCX-UHFFFAOYSA-N
MW363.16 g/mol
LogP5.36
Rot. Bonds3

About 1,1-bis(4-chlorophenyl)ethyl 2,2,2-trifluoroacetate

1,1-bis(4-chlorophenyl)ethyl 2,2,2-trifluoroacetate (PubChem CID 91751426) has the molecular formula C16H11Cl2F3O2 and a molecular weight of 363.16 g/mol. Its IUPAC name is 1,1-bis(4-chlorophenyl)ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,1-bis(4-chlorophenyl)ethyl 2,2,2-trifluoroacetate
PubChem CID91751426
Molecular FormulaC16H11Cl2F3O2
Molecular Weight363.16 g/mol
Exact Mass362.01
IUPAC Name1,1-bis(4-chlorophenyl)ethyl 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl2F3O2/c1-15(23-14(22)16(19,20)21,10-2-6-12(17)7-3-10)11-4-8-13(18)9-5-11/h2-9H,1H3
InChIKeyDGCXBBRJRFHPCX-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.16
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(4-chlorophenyl)-3-fluorobutan-2-one
CID 125488677
2-(4-chlorophenyl)propan-2-yl acetate
CID 23447101
(1S)-1-(4-chlorophenyl)-1-fluoroethanol
CID 175477652
methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate
CID 97034672
methyl 2-chloro-2-(4-chlorophenyl)propanoate
CID 19781425
2-(4-chlorophenyl)butan-2-yl acetate
CID 177419168
tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
CID 138979093
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate
CID 135055714
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
2-(4-chlorophenyl)-3,3,3-trifluoro-2-methoxypropanoic acid
CID 84738628
chloromethane;1-chloro-4-(trifluoromethyl)benzene
CID 162019017

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-chlorophenyl)ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1,1-bis(4-chlorophenyl)ethyl 2,2,2-trifluoroacetate (CID 91751426) is 1,1-bis(4-chlorophenyl)ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1,1-bis(4-chlorophenyl)ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1,1-bis(4-chlorophenyl)ethyl 2,2,2-trifluoroacetate is CC(OC(=O)C(F)(F)F)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1,1-bis(4-chlorophenyl)ethyl 2,2,2-trifluoroacetate?
The InChIKey is DGCXBBRJRFHPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3O2/c1-15(23-14(22)16(19,20)21,10-2-6-12(17)7-3-10)11-4-8-13(18)9-5-11/h2-9H,1H3.
What are the key properties of 1,1-bis(4-chlorophenyl)ethyl 2,2,2-trifluoroacetate?
1,1-bis(4-chlorophenyl)ethyl 2,2,2-trifluoroacetate has a molecular weight of 363.16 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-chlorophenyl)ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91751426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).