1-[7-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone

C10H17F3N2O — CID 90298047

IUPAC1-[7-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(CC(F)(F)F)CCC1C
InChIInChI=1S/C10H17F3N2O/c1-8-3-4-14(7-10(11,12)13)5-6-15(8)9(2)16/h8H,3-7H2,1-2H3
InChIKeyKQQWNMROEVTDPO-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.49
Rot. Bonds1

About 1-[7-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone

1-[7-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 90298047) has the molecular formula C10H17F3N2O and a molecular weight of 238.25 g/mol. Its IUPAC name is 1-[7-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[7-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID90298047
Molecular FormulaC10H17F3N2O
Molecular Weight238.25 g/mol
Exact Mass238.13
IUPAC Name1-[7-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(CC(F)(F)F)CCC1C
InChIInChI=1S/C10H17F3N2O/c1-8-3-4-14(7-10(11,12)13)5-6-15(8)9(2)16/h8H,3-7H2,1-2H3
InChIKeyKQQWNMROEVTDPO-UHFFFAOYSA-N
XLogP1.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[7-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[7-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone (CID 90298047) is 1-[7-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[7-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[7-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(CC(F)(F)F)CCC1C.
What is the InChIKey of 1-[7-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is KQQWNMROEVTDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O/c1-8-3-4-14(7-10(11,12)13)5-6-15(8)9(2)16/h8H,3-7H2,1-2H3.
What are the key properties of 1-[7-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
1-[7-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 238.25 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 90298047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).