3-fluoro-1-(4,5,5-trimethyl-1,4-diazepan-1-yl)propan-1-one

C11H21FN2O — CID 154766506

IUPAC3-fluoro-1-(4,5,5-trimethyl-1,4-diazepan-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCF)CCC1(C)C
InChIInChI=1S/C11H21FN2O/c1-11(2)5-7-14(9-8-13(11)3)10(15)4-6-12/h4-9H2,1-3H3
InChIKeyGWHOHRGJQLCKGD-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.29
Rot. Bonds2

About 3-fluoro-1-(4,5,5-trimethyl-1,4-diazepan-1-yl)propan-1-one

3-fluoro-1-(4,5,5-trimethyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 154766506) has the molecular formula C11H21FN2O and a molecular weight of 216.30 g/mol. Its IUPAC name is 3-fluoro-1-(4,5,5-trimethyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-fluoro-1-(4,5,5-trimethyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID154766506
Molecular FormulaC11H21FN2O
Molecular Weight216.30 g/mol
Exact Mass216.16
IUPAC Name3-fluoro-1-(4,5,5-trimethyl-1,4-diazepan-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCF)CCC1(C)C
InChIInChI=1S/C11H21FN2O/c1-11(2)5-7-14(9-8-13(11)3)10(15)4-6-12/h4-9H2,1-3H3
InChIKeyGWHOHRGJQLCKGD-UHFFFAOYSA-N
XLogP1.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-Dimethyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 17164421
2,2-Dimethyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 52760275
2-Methyl-1-[7-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 90295797
1-[7-Methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
CID 90298047
2,2-Dimethyl-1-[4-(1,1,1-trifluoropropan-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 126750193
2,2-Dimethyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one
CID 126750320
1-[4-(1,1,1-Trifluoropropan-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 145287176
Ethane;2-methyl-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]propan-1-one
CID 145287286
1-(6,6-Difluoro-4-methyl-1,4-diazepan-1-yl)-2-methylpropan-1-one
CID 172548536
1-[4,5-Di(propan-2-yl)-1,4-diazepan-1-yl]-2-fluoropropan-1-one
CID 175612269
2-Tert-butyl-4-(difluoromethyl)-1-propan-2-yl-1,4-diazepan-5-one
CID 175613584
3-Methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one
CID 78870888

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(4,5,5-trimethyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-fluoro-1-(4,5,5-trimethyl-1,4-diazepan-1-yl)propan-1-one (CID 154766506) is 3-fluoro-1-(4,5,5-trimethyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-fluoro-1-(4,5,5-trimethyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-fluoro-1-(4,5,5-trimethyl-1,4-diazepan-1-yl)propan-1-one is CN1CCN(C(=O)CCF)CCC1(C)C.
What is the InChIKey of 3-fluoro-1-(4,5,5-trimethyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is GWHOHRGJQLCKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FN2O/c1-11(2)5-7-14(9-8-13(11)3)10(15)4-6-12/h4-9H2,1-3H3.
What are the key properties of 3-fluoro-1-(4,5,5-trimethyl-1,4-diazepan-1-yl)propan-1-one?
3-fluoro-1-(4,5,5-trimethyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 216.30 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(4,5,5-trimethyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 154766506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).