2,2,2-trifluoroethyl 2-(2,2-difluoropropoxy)-5-(2,2,2-trifluoroethoxy)benzoate

C14H12F8O4 — CID 143388362

IUPAC2,2,2-trifluoroethyl 2-(2,2-difluoropropoxy)-5-(2,2,2-trifluoroethoxy)benzoate
SMILESCC(F)(F)COc1ccc(OCC(F)(F)F)cc1C(=O)OCC(F)(F)F
InChIInChI=1S/C14H12F8O4/c1-12(15,16)5-25-10-3-2-8(24-6-13(17,18)19)4-9(10)11(23)26-7-14(20,21)22/h2-4H,5-7H2,1H3
InChIKeyIXJGKPPZRGKDDJ-UHFFFAOYSA-N
MW396.23 g/mol
LogP4.38
Rot. Bonds7

About 2,2,2-trifluoroethyl 2-(2,2-difluoropropoxy)-5-(2,2,2-trifluoroethoxy)benzoate

2,2,2-trifluoroethyl 2-(2,2-difluoropropoxy)-5-(2,2,2-trifluoroethoxy)benzoate (PubChem CID 143388362) has the molecular formula C14H12F8O4 and a molecular weight of 396.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(2,2-difluoropropoxy)-5-(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(2,2-difluoropropoxy)-5-(2,2,2-trifluoroethoxy)benzoate
PubChem CID143388362
Molecular FormulaC14H12F8O4
Molecular Weight396.23 g/mol
Exact Mass396.06
IUPAC Name2,2,2-trifluoroethyl 2-(2,2-difluoropropoxy)-5-(2,2,2-trifluoroethoxy)benzoate
SMILESCC(F)(F)COc1ccc(OCC(F)(F)F)cc1C(=O)OCC(F)(F)F
InChIInChI=1S/C14H12F8O4/c1-12(15,16)5-25-10-3-2-8(24-6-13(17,18)19)4-9(10)11(23)26-7-14(20,21)22/h2-4H,5-7H2,1H3
InChIKeyIXJGKPPZRGKDDJ-UHFFFAOYSA-N
XLogP4.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
CID 23390398
1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone
CID 12050208
5-ethoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035342
methane;N-propan-2-yl-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 158681446
1-[5-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]ethanone
CID 166624623
2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035279
N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 3782425
3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid
CID 119177343
(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one
CID 10136775
methyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate
CID 155887496
N-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 3657845
N'-(cyclopropanecarbonyl)-2,5-bis(2,2,2-trifluoroethoxy)benzohydrazide
CID 1491489

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(2,2-difluoropropoxy)-5-(2,2,2-trifluoroethoxy)benzoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(2,2-difluoropropoxy)-5-(2,2,2-trifluoroethoxy)benzoate (CID 143388362) is 2,2,2-trifluoroethyl 2-(2,2-difluoropropoxy)-5-(2,2,2-trifluoroethoxy)benzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(2,2-difluoropropoxy)-5-(2,2,2-trifluoroethoxy)benzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(2,2-difluoropropoxy)-5-(2,2,2-trifluoroethoxy)benzoate is CC(F)(F)COc1ccc(OCC(F)(F)F)cc1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(2,2-difluoropropoxy)-5-(2,2,2-trifluoroethoxy)benzoate?
The InChIKey is IXJGKPPZRGKDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F8O4/c1-12(15,16)5-25-10-3-2-8(24-6-13(17,18)19)4-9(10)11(23)26-7-14(20,21)22/h2-4H,5-7H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-(2,2-difluoropropoxy)-5-(2,2,2-trifluoroethoxy)benzoate?
2,2,2-trifluoroethyl 2-(2,2-difluoropropoxy)-5-(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 396.23 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(2,2-difluoropropoxy)-5-(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 143388362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).