[1-(difluoromethyl)-3,3-difluorocyclobutyl]-(3-fluoropyrrolidin-1-yl)methanone;methyl formate

C12H16F5NO3 — CID 172606863

IUPAC[1-(difluoromethyl)-3,3-difluorocyclobutyl]-(3-fluoropyrrolidin-1-yl)methanone;methyl formate
SMILESCOC=O.O=C(N1CCC(F)C1)C1(C(F)F)CC(F)(F)C1
InChIInChI=1S/C10H12F5NO.C2H4O2/c11-6-1-2-16(3-6)8(17)9(7(12)13)4-10(14,15)5-9;1-4-2-3/h6-7H,1-5H2;2H,1H3
InChIKeyISUBLPOGXDBXPB-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.03
Rot. Bonds3

About [1-(difluoromethyl)-3,3-difluorocyclobutyl]-(3-fluoropyrrolidin-1-yl)methanone;methyl formate

[1-(difluoromethyl)-3,3-difluorocyclobutyl]-(3-fluoropyrrolidin-1-yl)methanone;methyl formate (PubChem CID 172606863) has the molecular formula C12H16F5NO3 and a molecular weight of 317.25 g/mol. Its IUPAC name is [1-(difluoromethyl)-3,3-difluorocyclobutyl]-(3-fluoropyrrolidin-1-yl)methanone;methyl formate.

Molecular Properties

Compound Name[1-(difluoromethyl)-3,3-difluorocyclobutyl]-(3-fluoropyrrolidin-1-yl)methanone;methyl formate
PubChem CID172606863
Molecular FormulaC12H16F5NO3
Molecular Weight317.25 g/mol
Exact Mass317.11
IUPAC Name[1-(difluoromethyl)-3,3-difluorocyclobutyl]-(3-fluoropyrrolidin-1-yl)methanone;methyl formate
SMILESCOC=O.O=C(N1CCC(F)C1)C1(C(F)F)CC(F)(F)C1
InChIInChI=1S/C10H12F5NO.C2H4O2/c11-6-1-2-16(3-6)8(17)9(7(12)13)4-10(14,15)5-9;1-4-2-3/h6-7H,1-5H2;2H,1H3
InChIKeyISUBLPOGXDBXPB-UHFFFAOYSA-N
XLogP2.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)-3,3-difluorocyclobutyl]-(3-fluoropyrrolidin-1-yl)methanone;methyl formate?
The IUPAC name of [1-(difluoromethyl)-3,3-difluorocyclobutyl]-(3-fluoropyrrolidin-1-yl)methanone;methyl formate (CID 172606863) is [1-(difluoromethyl)-3,3-difluorocyclobutyl]-(3-fluoropyrrolidin-1-yl)methanone;methyl formate.
What is the SMILES notation for [1-(difluoromethyl)-3,3-difluorocyclobutyl]-(3-fluoropyrrolidin-1-yl)methanone;methyl formate?
The canonical SMILES for [1-(difluoromethyl)-3,3-difluorocyclobutyl]-(3-fluoropyrrolidin-1-yl)methanone;methyl formate is COC=O.O=C(N1CCC(F)C1)C1(C(F)F)CC(F)(F)C1.
What is the InChIKey of [1-(difluoromethyl)-3,3-difluorocyclobutyl]-(3-fluoropyrrolidin-1-yl)methanone;methyl formate?
The InChIKey is ISUBLPOGXDBXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F5NO.C2H4O2/c11-6-1-2-16(3-6)8(17)9(7(12)13)4-10(14,15)5-9;1-4-2-3/h6-7H,1-5H2;2H,1H3.
What are the key properties of [1-(difluoromethyl)-3,3-difluorocyclobutyl]-(3-fluoropyrrolidin-1-yl)methanone;methyl formate?
[1-(difluoromethyl)-3,3-difluorocyclobutyl]-(3-fluoropyrrolidin-1-yl)methanone;methyl formate has a molecular weight of 317.25 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)-3,3-difluorocyclobutyl]-(3-fluoropyrrolidin-1-yl)methanone;methyl formate is sourced from PubChem (CID 172606863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).