2-pyrrolidin-2-yl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone

C13H22F3N3O — CID 119844326

IUPAC2-pyrrolidin-2-yl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CC1CCCN1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H22F3N3O/c14-13(15,16)10-18-5-2-6-19(8-7-18)12(20)9-11-3-1-4-17-11/h11,17H,1-10H2
InChIKeyRQBKRCVKFZRBMW-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.23
Rot. Bonds3

About 2-pyrrolidin-2-yl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone

2-pyrrolidin-2-yl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 119844326) has the molecular formula C13H22F3N3O and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-pyrrolidin-2-yl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-pyrrolidin-2-yl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID119844326
Molecular FormulaC13H22F3N3O
Molecular Weight293.33 g/mol
Exact Mass293.17
IUPAC Name2-pyrrolidin-2-yl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CC1CCCN1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H22F3N3O/c14-13(15,16)10-18-5-2-6-19(8-7-18)12(20)9-11-3-1-4-17-11/h11,17H,1-10H2
InChIKeyRQBKRCVKFZRBMW-UHFFFAOYSA-N
XLogP1.23
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-2-yl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-pyrrolidin-2-yl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone (CID 119844326) is 2-pyrrolidin-2-yl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-pyrrolidin-2-yl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-pyrrolidin-2-yl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone is O=C(CC1CCCN1)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-pyrrolidin-2-yl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is RQBKRCVKFZRBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O/c14-13(15,16)10-18-5-2-6-19(8-7-18)12(20)9-11-3-1-4-17-11/h11,17H,1-10H2.
What are the key properties of 2-pyrrolidin-2-yl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
2-pyrrolidin-2-yl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 293.33 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-2-yl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 119844326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).