ethyl 3-(3,3-difluorocyclobutyl)propanoate

C9H14F2O2 — CID 129066117

IUPACethyl 3-(3,3-difluorocyclobutyl)propanoate
SMILESCCOC(=O)CCC1CC(F)(F)C1
InChIInChI=1S/C9H14F2O2/c1-2-13-8(12)4-3-7-5-9(10,11)6-7/h7H,2-6H2,1H3
InChIKeySUUQDRNRZKIROL-UHFFFAOYSA-N
MW192.20 g/mol
LogP2.38
Rot. Bonds4

About ethyl 3-(3,3-difluorocyclobutyl)propanoate

ethyl 3-(3,3-difluorocyclobutyl)propanoate (PubChem CID 129066117) has the molecular formula C9H14F2O2 and a molecular weight of 192.20 g/mol. Its IUPAC name is ethyl 3-(3,3-difluorocyclobutyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3,3-difluorocyclobutyl)propanoate
PubChem CID129066117
Molecular FormulaC9H14F2O2
Molecular Weight192.20 g/mol
Exact Mass192.10
IUPAC Nameethyl 3-(3,3-difluorocyclobutyl)propanoate
SMILESCCOC(=O)CCC1CC(F)(F)C1
InChIInChI=1S/C9H14F2O2/c1-2-13-8(12)4-3-7-5-9(10,11)6-7/h7H,2-6H2,1H3
InChIKeySUUQDRNRZKIROL-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,3-difluorocyclobutyl)propanoate?
The IUPAC name of ethyl 3-(3,3-difluorocyclobutyl)propanoate (CID 129066117) is ethyl 3-(3,3-difluorocyclobutyl)propanoate.
What is the SMILES notation for ethyl 3-(3,3-difluorocyclobutyl)propanoate?
The canonical SMILES for ethyl 3-(3,3-difluorocyclobutyl)propanoate is CCOC(=O)CCC1CC(F)(F)C1.
What is the InChIKey of ethyl 3-(3,3-difluorocyclobutyl)propanoate?
The InChIKey is SUUQDRNRZKIROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O2/c1-2-13-8(12)4-3-7-5-9(10,11)6-7/h7H,2-6H2,1H3.
What are the key properties of ethyl 3-(3,3-difluorocyclobutyl)propanoate?
ethyl 3-(3,3-difluorocyclobutyl)propanoate has a molecular weight of 192.20 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,3-difluorocyclobutyl)propanoate is sourced from PubChem (CID 129066117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).