acetic acid;4,4-difluoro-2-methylpyrrolidine

C7H13F2NO2 — CID 174770712

IUPACacetic acid;4,4-difluoro-2-methylpyrrolidine
SMILESCC(=O)O.CC1CC(F)(F)CN1
InChIInChI=1S/C5H9F2N.C2H4O2/c1-4-2-5(6,7)3-8-4;1-2(3)4/h4,8H,2-3H2,1H3;1H3,(H,3,4)
InChIKeyKSJZLBPNUINBFQ-UHFFFAOYSA-N
MW181.18 g/mol
LogP1.09
Rot. Bonds

About acetic acid;4,4-difluoro-2-methylpyrrolidine

acetic acid;4,4-difluoro-2-methylpyrrolidine (PubChem CID 174770712) has the molecular formula C7H13F2NO2 and a molecular weight of 181.18 g/mol. Its IUPAC name is acetic acid;4,4-difluoro-2-methylpyrrolidine.

Molecular Properties

Compound Nameacetic acid;4,4-difluoro-2-methylpyrrolidine
PubChem CID174770712
Molecular FormulaC7H13F2NO2
Molecular Weight181.18 g/mol
Exact Mass181.09
IUPAC Nameacetic acid;4,4-difluoro-2-methylpyrrolidine
SMILESCC(=O)O.CC1CC(F)(F)CN1
InChIInChI=1S/C5H9F2N.C2H4O2/c1-4-2-5(6,7)3-8-4;1-2(3)4/h4,8H,2-3H2,1H3;1H3,(H,3,4)
InChIKeyKSJZLBPNUINBFQ-UHFFFAOYSA-N
XLogP1.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze acetic acid;4,4-difluoro-2-methylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;4,4-difluoro-2-methylpyrrolidine?
The IUPAC name of acetic acid;4,4-difluoro-2-methylpyrrolidine (CID 174770712) is acetic acid;4,4-difluoro-2-methylpyrrolidine.
What is the SMILES notation for acetic acid;4,4-difluoro-2-methylpyrrolidine?
The canonical SMILES for acetic acid;4,4-difluoro-2-methylpyrrolidine is CC(=O)O.CC1CC(F)(F)CN1.
What is the InChIKey of acetic acid;4,4-difluoro-2-methylpyrrolidine?
The InChIKey is KSJZLBPNUINBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2N.C2H4O2/c1-4-2-5(6,7)3-8-4;1-2(3)4/h4,8H,2-3H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;4,4-difluoro-2-methylpyrrolidine?
acetic acid;4,4-difluoro-2-methylpyrrolidine has a molecular weight of 181.18 g/mol, XLogP of 1.09, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4,4-difluoro-2-methylpyrrolidine is sourced from PubChem (CID 174770712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).