2-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropanamide

C9H16F3N3O — CID 106523258

IUPAC2-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropanamide
SMILESCC(C(N)=O)(N1CCCNCC1)C(F)(F)F
InChIInChI=1S/C9H16F3N3O/c1-8(7(13)16,9(10,11)12)15-5-2-3-14-4-6-15/h14H,2-6H2,1H3,(H2,13,16)
InChIKeyFCKDSOTXQSPMSV-UHFFFAOYSA-N
MW239.24 g/mol
LogP0.09
Rot. Bonds2

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

2-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropanamide (PubChem CID 106523258) has the molecular formula C9H16F3N3O and a molecular weight of 239.24 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropanamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropanamide
PubChem CID106523258
Molecular FormulaC9H16F3N3O
Molecular Weight239.24 g/mol
Exact Mass239.12
IUPAC Name2-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropanamide
SMILESCC(C(N)=O)(N1CCCNCC1)C(F)(F)F
InChIInChI=1S/C9H16F3N3O/c1-8(7(13)16,9(10,11)12)15-5-2-3-14-4-6-15/h14H,2-6H2,1H3,(H2,13,16)
InChIKeyFCKDSOTXQSPMSV-UHFFFAOYSA-N
XLogP0.09
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one
CID 79796528
2-(1,4-diazepan-1-yl)-2-propylpentanamide
CID 61005752
1-tert-butyl-1,4-diazepane;1-tert-butylpiperazine
CID 158347014
2-(1,4-diazepan-1-yl)-2-(2-fluorophenyl)propanamide
CID 54891219
1-tert-butyl-1,4,8,11-tetrazacyclotetradecane
CID 155077597
piperidine;2,2,2-trifluoroacetamide
CID 121482656
2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide
CID 60997169
2-cyclohexyl-2-(1,4-diazepan-1-yl)propanoic acid
CID 63323969
methyl 2-(1,4-diazepan-1-yl)-2,3-dimethylbutanoate
CID 62488796
ethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate
CID 62536282
2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801501
3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]propanoic acid
CID 80550565

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropanamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropanamide (CID 106523258) is 2-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropanamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropanamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropanamide is CC(C(N)=O)(N1CCCNCC1)C(F)(F)F.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropanamide?
The InChIKey is FCKDSOTXQSPMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O/c1-8(7(13)16,9(10,11)12)15-5-2-3-14-4-6-15/h14H,2-6H2,1H3,(H2,13,16).
What are the key properties of 2-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropanamide?
2-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropanamide has a molecular weight of 239.24 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropanamide is sourced from PubChem (CID 106523258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).