[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate

C18H14F6O3 — CID 18728940

IUPAC[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
SMILESCOc1ccc(C(c2ccc(OC(C)=O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H14F6O3/c1-11(25)27-15-9-5-13(6-10-15)16(17(19,20)21,18(22,23)24)12-3-7-14(26-2)8-4-12/h3-10H,1-2H3
InChIKeyLSCXSDVRZPBJCR-UHFFFAOYSA-N
MW392.30 g/mol
LogP5.03
Rot. Bonds4

About [4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate

[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate (PubChem CID 18728940) has the molecular formula C18H14F6O3 and a molecular weight of 392.30 g/mol. Its IUPAC name is [4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
PubChem CID18728940
Molecular FormulaC18H14F6O3
Molecular Weight392.30 g/mol
Exact Mass392.08
IUPAC Name[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
SMILESCOc1ccc(C(c2ccc(OC(C)=O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H14F6O3/c1-11(25)27-15-9-5-13(6-10-15)16(17(19,20)21,18(22,23)24)12-3-7-14(26-2)8-4-12/h3-10H,1-2H3
InChIKeyLSCXSDVRZPBJCR-UHFFFAOYSA-N
XLogP5.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159467125
1,4-bis[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzene
CID 88568102
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877
[4-[2-(4-acetyloxyphenyl)-1,1,1-trifluoropropan-2-yl]phenyl] acetate
CID 141290260
methane;[4-[1-(4-methoxyphenyl)-1-phenylethyl]phenyl] acetate
CID 157158688
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
[4-[2-(4-methoxyphenyl)-1-phenylpropan-2-yl]phenyl] acetate
CID 170110421
[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
CID 101231372
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 532392

Frequently Asked Questions

What is the IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate?
The IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate (CID 18728940) is [4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate?
The canonical SMILES for [4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate is COc1ccc(C(c2ccc(OC(C)=O)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate?
The InChIKey is LSCXSDVRZPBJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6O3/c1-11(25)27-15-9-5-13(6-10-15)16(17(19,20)21,18(22,23)24)12-3-7-14(26-2)8-4-12/h3-10H,1-2H3.
What are the key properties of [4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate?
[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate has a molecular weight of 392.30 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate is sourced from PubChem (CID 18728940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).