2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one

C12H21F3N2O — CID 52760275

IUPAC2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O/c1-11(2,3)10(18)17-6-4-5-16(7-8-17)9-12(13,14)15/h4-9H2,1-3H3
InChIKeyKHRCXLWXYJVFNZ-UHFFFAOYSA-N
MW266.31 g/mol
LogP2.13
Rot. Bonds1

About 2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one

2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 52760275) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID52760275
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O/c1-11(2,3)10(18)17-6-4-5-16(7-8-17)9-12(13,14)15/h4-9H2,1-3H3
InChIKeyKHRCXLWXYJVFNZ-UHFFFAOYSA-N
XLogP2.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one (CID 52760275) is 2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is KHRCXLWXYJVFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-11(2,3)10(18)17-6-4-5-16(7-8-17)9-12(13,14)15/h4-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one?
2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 266.31 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 52760275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).