(4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate

C14H14F6O2 — CID 71671873

IUPAC(4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate
SMILESCCc1ccc(OC(=O)C(CC)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C14H14F6O2/c1-3-9-5-7-10(8-6-9)22-11(21)12(4-2,13(15,16)17)14(18,19)20/h5-8H,3-4H2,1-2H3
InChIKeyURTCFVVDBKVZHC-UHFFFAOYSA-N
MW328.25 g/mol
LogP4.68
Rot. Bonds4

About (4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate

(4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate (PubChem CID 71671873) has the molecular formula C14H14F6O2 and a molecular weight of 328.25 g/mol. Its IUPAC name is (4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate
PubChem CID71671873
Molecular FormulaC14H14F6O2
Molecular Weight328.25 g/mol
Exact Mass328.09
IUPAC Name(4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate
SMILESCCc1ccc(OC(=O)C(CC)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C14H14F6O2/c1-3-9-5-7-10(8-6-9)22-11(21)12(4-2,13(15,16)17)14(18,19)20/h5-8H,3-4H2,1-2H3
InChIKeyURTCFVVDBKVZHC-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 140653925
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate
CID 71671870
(4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
CID 163055071
(4-ethylphenyl) (2R)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
CID 163055073
[4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate
CID 58309030
bis(4-ethylphenyl) carbonate;carbonic acid
CID 159757999
(4-ethylphenyl) carbamate
CID 1269945
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
(4-ethylphenyl) N-methyl-N-phenylcarbamate
CID 91395090
ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 159573872
(4-ethylphenyl) (4-phenylphenyl) carbonate
CID 118690250
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate?
The IUPAC name of (4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate (CID 71671873) is (4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate.
What is the SMILES notation for (4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate?
The canonical SMILES for (4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate is CCc1ccc(OC(=O)C(CC)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate?
The InChIKey is URTCFVVDBKVZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6O2/c1-3-9-5-7-10(8-6-9)22-11(21)12(4-2,13(15,16)17)14(18,19)20/h5-8H,3-4H2,1-2H3.
What are the key properties of (4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate?
(4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate has a molecular weight of 328.25 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate is sourced from PubChem (CID 71671873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).