3,3,3-trifluoro-1-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethyl)propan-1-one

C12H19F3N2O — CID 134988693

IUPAC3,3,3-trifluoro-1-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethyl)propan-1-one
SMILESO=C(C(CN1CCCC1)C(F)(F)F)N1CCCC1
InChIInChI=1S/C12H19F3N2O/c13-12(14,15)10(9-16-5-1-2-6-16)11(18)17-7-3-4-8-17/h10H,1-9H2
InChIKeyVNNXQOLSJBTNSY-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.88
Rot. Bonds3

About 3,3,3-trifluoro-1-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethyl)propan-1-one

3,3,3-trifluoro-1-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethyl)propan-1-one (PubChem CID 134988693) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethyl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethyl)propan-1-one
PubChem CID134988693
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Name3,3,3-trifluoro-1-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethyl)propan-1-one
SMILESO=C(C(CN1CCCC1)C(F)(F)F)N1CCCC1
InChIInChI=1S/C12H19F3N2O/c13-12(14,15)10(9-16-5-1-2-6-16)11(18)17-7-3-4-8-17/h10H,1-9H2
InChIKeyVNNXQOLSJBTNSY-UHFFFAOYSA-N
XLogP1.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethyl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethyl)propan-1-one (CID 134988693) is 3,3,3-trifluoro-1-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethyl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethyl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethyl)propan-1-one is O=C(C(CN1CCCC1)C(F)(F)F)N1CCCC1.
What is the InChIKey of 3,3,3-trifluoro-1-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethyl)propan-1-one?
The InChIKey is VNNXQOLSJBTNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c13-12(14,15)10(9-16-5-1-2-6-16)11(18)17-7-3-4-8-17/h10H,1-9H2.
What are the key properties of 3,3,3-trifluoro-1-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethyl)propan-1-one?
3,3,3-trifluoro-1-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethyl)propan-1-one has a molecular weight of 264.29 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-pyrrolidin-1-yl-2-(pyrrolidin-1-ylmethyl)propan-1-one is sourced from PubChem (CID 134988693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).