2,2,2-trifluoro-1-(3-propan-2-yl-1,4-diazepan-1-yl)ethanone

C10H17F3N2O — CID 82243511

IUPAC2,2,2-trifluoro-1-(3-propan-2-yl-1,4-diazepan-1-yl)ethanone
SMILESCC(C)C1CN(C(=O)C(F)(F)F)CCCN1
InChIInChI=1S/C10H17F3N2O/c1-7(2)8-6-15(5-3-4-14-8)9(16)10(11,12)13/h7-8,14H,3-6H2,1-2H3
InChIKeyGXECSXVMIWCHHE-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.40
Rot. Bonds1

About 2,2,2-trifluoro-1-(3-propan-2-yl-1,4-diazepan-1-yl)ethanone

2,2,2-trifluoro-1-(3-propan-2-yl-1,4-diazepan-1-yl)ethanone (PubChem CID 82243511) has the molecular formula C10H17F3N2O and a molecular weight of 238.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(3-propan-2-yl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(3-propan-2-yl-1,4-diazepan-1-yl)ethanone
PubChem CID82243511
Molecular FormulaC10H17F3N2O
Molecular Weight238.25 g/mol
Exact Mass238.13
IUPAC Name2,2,2-trifluoro-1-(3-propan-2-yl-1,4-diazepan-1-yl)ethanone
SMILESCC(C)C1CN(C(=O)C(F)(F)F)CCCN1
InChIInChI=1S/C10H17F3N2O/c1-7(2)8-6-15(5-3-4-14-8)9(16)10(11,12)13/h7-8,14H,3-6H2,1-2H3
InChIKeyGXECSXVMIWCHHE-UHFFFAOYSA-N
XLogP1.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-1-(3-propan-2-ylpiperazin-1-yl)propan-1-one
CID 82241664
2-(dimethylamino)-1-(3-propan-2-yl-1,4-diazepan-1-yl)ethanone
CID 82242605
tert-butyl (3R)-3-propan-2-yl-1,4-diazocane-1-carboxylate
CID 131227852
trifluoromethyl 3-propan-2-ylpiperazine-1-carboxylate
CID 175653965
(3,4-difluorophenyl)-(3-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 82249346
(3S)-1-ethyl-3-propan-2-yl-1,4-diazepane
CID 94982687
1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride
CID 50944168
1-(3,4-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone
CID 79036490
2,2,2-trifluoro-1-[2-(2-methylpropyl)-5-propan-2-ylpiperazin-1-yl]ethanone
CID 82249015
2,2,2-trifluoro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 62733731
ethane;(4-methylpiperidin-1-yl)-(3-propan-2-ylpiperazin-1-yl)methanone
CID 144702631
1-(3-ethylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 62490949

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(3-propan-2-yl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(3-propan-2-yl-1,4-diazepan-1-yl)ethanone (CID 82243511) is 2,2,2-trifluoro-1-(3-propan-2-yl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(3-propan-2-yl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(3-propan-2-yl-1,4-diazepan-1-yl)ethanone is CC(C)C1CN(C(=O)C(F)(F)F)CCCN1.
What is the InChIKey of 2,2,2-trifluoro-1-(3-propan-2-yl-1,4-diazepan-1-yl)ethanone?
The InChIKey is GXECSXVMIWCHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O/c1-7(2)8-6-15(5-3-4-14-8)9(16)10(11,12)13/h7-8,14H,3-6H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-(3-propan-2-yl-1,4-diazepan-1-yl)ethanone?
2,2,2-trifluoro-1-(3-propan-2-yl-1,4-diazepan-1-yl)ethanone has a molecular weight of 238.25 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(3-propan-2-yl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 82243511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).