benzyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

C13H7F11O3 — CID 162994134

IUPACbenzyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
SMILESO=C(OCc1ccccc1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H7F11O3/c14-9(11(17,18)19,8(25)26-6-7-4-2-1-3-5-7)27-13(23,24)10(15,16)12(20,21)22/h1-5H,6H2/t9-/m0/s1
InChIKeyLEVIEIRQHLCBDF-VIFPVBQESA-N
MW420.17 g/mol
LogP4.76
Rot. Bonds6

About benzyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

benzyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (PubChem CID 162994134) has the molecular formula C13H7F11O3 and a molecular weight of 420.17 g/mol. Its IUPAC name is benzyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

Molecular Properties

Compound Namebenzyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
PubChem CID162994134
Molecular FormulaC13H7F11O3
Molecular Weight420.17 g/mol
Exact Mass420.02
IUPAC Namebenzyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
SMILESO=C(OCc1ccccc1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H7F11O3/c14-9(11(17,18)19,8(25)26-6-7-4-2-1-3-5-7)27-13(23,24)10(15,16)12(20,21)22/h1-5H,6H2/t9-/m0/s1
InChIKeyLEVIEIRQHLCBDF-VIFPVBQESA-N
XLogP4.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.17
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid
CID 141437036
(2R)-N-benzyl-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanamide
CID 163133439
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid
CID 59783429
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580
benzyl 2,2,4-trifluoro-3-oxobutanoate
CID 87975459
benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
CID 11120055
2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-1-(4-phenylphenyl)propan-1-one
CID 151245335
benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 177435573
3-O-benzyl 1-O-butan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
CID 156762066
3-methylbutyl (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 163073084
benzyl 2-amino-2-hydroxypropanoate
CID 67630480

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The IUPAC name of benzyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (CID 162994134) is benzyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.
What is the SMILES notation for benzyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The canonical SMILES for benzyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is O=C(OCc1ccccc1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of benzyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The InChIKey is LEVIEIRQHLCBDF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H7F11O3/c14-9(11(17,18)19,8(25)26-6-7-4-2-1-3-5-7)27-13(23,24)10(15,16)12(20,21)22/h1-5H,6H2/t9-/m0/s1.
What are the key properties of benzyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
benzyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate has a molecular weight of 420.17 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is sourced from PubChem (CID 162994134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).