benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate

C18H14F6O4 — CID 23390398

IUPACbenzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
SMILESO=C(OCc1ccccc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C18H14F6O4/c19-17(20,21)10-27-13-6-7-15(28-11-18(22,23)24)14(8-13)16(25)26-9-12-4-2-1-3-5-12/h1-8H,9-11H2
InChIKeyDTQZFTWETPXFGH-UHFFFAOYSA-N
MW408.29 g/mol
LogP4.93
Rot. Bonds7

About benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate

benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate (PubChem CID 23390398) has the molecular formula C18H14F6O4 and a molecular weight of 408.29 g/mol. Its IUPAC name is benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

Compound Namebenzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
PubChem CID23390398
Molecular FormulaC18H14F6O4
Molecular Weight408.29 g/mol
Exact Mass408.08
IUPAC Namebenzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
SMILESO=C(OCc1ccccc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C18H14F6O4/c19-17(20,21)10-27-13-6-7-15(28-11-18(22,23)24)14(8-13)16(25)26-9-12-4-2-1-3-5-12/h1-8H,9-11H2
InChIKeyDTQZFTWETPXFGH-UHFFFAOYSA-N
XLogP4.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoroethyl 2-(2,2-difluoropropoxy)-5-(2,2,2-trifluoroethoxy)benzoate
CID 143388362
1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone
CID 12050208
N-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 3657845
5-ethoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035342
2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035279
3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid
CID 119177343
N-[(2,6-dichlorophenyl)methoxy]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 3816337
benzyl 4-hydroxy-2-(trifluoromethyl)benzoate
CID 66761869
2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride
CID 160645363
methane;N-propan-2-yl-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 158681446
benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate
CID 122458122
(NE)-N-[[2-phenylmethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methylidene]hydroxylamine
CID 23035301

Frequently Asked Questions

What is the IUPAC name of benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate?
The IUPAC name of benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate (CID 23390398) is benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate.
What is the SMILES notation for benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate?
The canonical SMILES for benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate is O=C(OCc1ccccc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.
What is the InChIKey of benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate?
The InChIKey is DTQZFTWETPXFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6O4/c19-17(20,21)10-27-13-6-7-15(28-11-18(22,23)24)14(8-13)16(25)26-9-12-4-2-1-3-5-12/h1-8H,9-11H2.
What are the key properties of benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate?
benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 408.29 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 23390398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).