1,1,1,3,3,3-hexafluoropropane;2-methylprop-2-enoic acid;pyrrolidin-2-one

C11H15F6NO3 — CID 159858111

IUPAC1,1,1,3,3,3-hexafluoropropane;2-methylprop-2-enoic acid;pyrrolidin-2-one
SMILESC=C(C)C(=O)O.FC(F)(F)CC(F)(F)F.O=C1CCCN1
InChIInChI=1S/C4H7NO.C4H6O2.C3H2F6/c6-4-2-1-3-5-4;1-3(2)4(5)6;4-2(5,6)1-3(7,8)9/h1-3H2,(H,5,6);1H2,2H3,(H,5,6);1H2
InChIKeyNQUDMPDGCAURPB-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.04
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoropropane;2-methylprop-2-enoic acid;pyrrolidin-2-one

1,1,1,3,3,3-hexafluoropropane;2-methylprop-2-enoic acid;pyrrolidin-2-one (PubChem CID 159858111) has the molecular formula C11H15F6NO3 and a molecular weight of 323.23 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropane;2-methylprop-2-enoic acid;pyrrolidin-2-one.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropane;2-methylprop-2-enoic acid;pyrrolidin-2-one
PubChem CID159858111
Molecular FormulaC11H15F6NO3
Molecular Weight323.23 g/mol
Exact Mass323.10
IUPAC Name1,1,1,3,3,3-hexafluoropropane;2-methylprop-2-enoic acid;pyrrolidin-2-one
SMILESC=C(C)C(=O)O.FC(F)(F)CC(F)(F)F.O=C1CCCN1
InChIInChI=1S/C4H7NO.C4H6O2.C3H2F6/c6-4-2-1-3-5-4;1-3(2)4(5)6;4-2(5,6)1-3(7,8)9/h1-3H2,(H,5,6);1H2,2H3,(H,5,6);1H2
InChIKeyNQUDMPDGCAURPB-UHFFFAOYSA-N
XLogP3.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropane;2-methylprop-2-enoic acid;pyrrolidin-2-one?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropane;2-methylprop-2-enoic acid;pyrrolidin-2-one (CID 159858111) is 1,1,1,3,3,3-hexafluoropropane;2-methylprop-2-enoic acid;pyrrolidin-2-one.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropane;2-methylprop-2-enoic acid;pyrrolidin-2-one?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropane;2-methylprop-2-enoic acid;pyrrolidin-2-one is C=C(C)C(=O)O.FC(F)(F)CC(F)(F)F.O=C1CCCN1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropane;2-methylprop-2-enoic acid;pyrrolidin-2-one?
The InChIKey is NQUDMPDGCAURPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO.C4H6O2.C3H2F6/c6-4-2-1-3-5-4;1-3(2)4(5)6;4-2(5,6)1-3(7,8)9/h1-3H2,(H,5,6);1H2,2H3,(H,5,6);1H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropane;2-methylprop-2-enoic acid;pyrrolidin-2-one?
1,1,1,3,3,3-hexafluoropropane;2-methylprop-2-enoic acid;pyrrolidin-2-one has a molecular weight of 323.23 g/mol, XLogP of 3.04, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropane;2-methylprop-2-enoic acid;pyrrolidin-2-one is sourced from PubChem (CID 159858111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).