2,2-dimethyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one

C13H23F3N2O — CID 126750320

IUPAC2,2-dimethyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(CCC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O/c1-12(2,3)11(19)18-7-4-6-17(9-10-18)8-5-13(14,15)16/h4-10H2,1-3H3
InChIKeyWAUIZPZYLKVJAV-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.52
Rot. Bonds2

About 2,2-dimethyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one

2,2-dimethyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 126750320) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID126750320
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC Name2,2-dimethyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(CCC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O/c1-12(2,3)11(19)18-7-4-6-17(9-10-18)8-5-13(14,15)16/h4-10H2,1-3H3
InChIKeyWAUIZPZYLKVJAV-UHFFFAOYSA-N
XLogP2.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.52
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-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one (CID 126750320) is 2,2-dimethyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCCN(CCC(F)(F)F)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is WAUIZPZYLKVJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O/c1-12(2,3)11(19)18-7-4-6-17(9-10-18)8-5-13(14,15)16/h4-10H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one?
2,2-dimethyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 280.33 g/mol, XLogP of 2.52, 2 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-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 126750320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).