methyl 2,2-bis(3-cyclopropyl-4,5-difluorophenyl)acetate

C21H18F4O2 — CID 175141599

IUPACmethyl 2,2-bis(3-cyclopropyl-4,5-difluorophenyl)acetate
SMILESCOC(=O)C(c1cc(F)c(F)c(C2CC2)c1)c1cc(F)c(F)c(C2CC2)c1
InChIInChI=1S/C21H18F4O2/c1-27-21(26)18(12-6-14(10-2-3-10)19(24)16(22)8-12)13-7-15(11-4-5-11)20(25)17(23)9-13/h6-11,18H,2-5H2,1H3
InChIKeyHAEOKBHYOFRMNE-UHFFFAOYSA-N
MW378.37 g/mol
LogP5.30
Rot. Bonds5

About methyl 2,2-bis(3-cyclopropyl-4,5-difluorophenyl)acetate

methyl 2,2-bis(3-cyclopropyl-4,5-difluorophenyl)acetate (PubChem CID 175141599) has the molecular formula C21H18F4O2 and a molecular weight of 378.37 g/mol. Its IUPAC name is methyl 2,2-bis(3-cyclopropyl-4,5-difluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2,2-bis(3-cyclopropyl-4,5-difluorophenyl)acetate
PubChem CID175141599
Molecular FormulaC21H18F4O2
Molecular Weight378.37 g/mol
Exact Mass378.12
IUPAC Namemethyl 2,2-bis(3-cyclopropyl-4,5-difluorophenyl)acetate
SMILESCOC(=O)C(c1cc(F)c(F)c(C2CC2)c1)c1cc(F)c(F)c(C2CC2)c1
InChIInChI=1S/C21H18F4O2/c1-27-21(26)18(12-6-14(10-2-3-10)19(24)16(22)8-12)13-7-15(11-4-5-11)20(25)17(23)9-13/h6-11,18H,2-5H2,1H3
InChIKeyHAEOKBHYOFRMNE-UHFFFAOYSA-N
XLogP5.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.37
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-bis(3-cyclopropyl-4,5-difluorophenyl)acetate?
The IUPAC name of methyl 2,2-bis(3-cyclopropyl-4,5-difluorophenyl)acetate (CID 175141599) is methyl 2,2-bis(3-cyclopropyl-4,5-difluorophenyl)acetate.
What is the SMILES notation for methyl 2,2-bis(3-cyclopropyl-4,5-difluorophenyl)acetate?
The canonical SMILES for methyl 2,2-bis(3-cyclopropyl-4,5-difluorophenyl)acetate is COC(=O)C(c1cc(F)c(F)c(C2CC2)c1)c1cc(F)c(F)c(C2CC2)c1.
What is the InChIKey of methyl 2,2-bis(3-cyclopropyl-4,5-difluorophenyl)acetate?
The InChIKey is HAEOKBHYOFRMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4O2/c1-27-21(26)18(12-6-14(10-2-3-10)19(24)16(22)8-12)13-7-15(11-4-5-11)20(25)17(23)9-13/h6-11,18H,2-5H2,1H3.
What are the key properties of methyl 2,2-bis(3-cyclopropyl-4,5-difluorophenyl)acetate?
methyl 2,2-bis(3-cyclopropyl-4,5-difluorophenyl)acetate has a molecular weight of 378.37 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-bis(3-cyclopropyl-4,5-difluorophenyl)acetate is sourced from PubChem (CID 175141599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).