1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone

C10H18F3N3O — CID 107334920

IUPAC1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
SMILESNCCCN1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H18F3N3O/c11-10(12,13)9(17)16-6-2-5-15(7-8-16)4-1-3-14/h1-8,14H2
InChIKeyYZJNNCWFBQMYQW-UHFFFAOYSA-N
MW253.27 g/mol
LogP0.43
Rot. Bonds3

About 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone

1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone (PubChem CID 107334920) has the molecular formula C10H18F3N3O and a molecular weight of 253.27 g/mol. Its IUPAC name is 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
PubChem CID107334920
Molecular FormulaC10H18F3N3O
Molecular Weight253.27 g/mol
Exact Mass253.14
IUPAC Name1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
SMILESNCCCN1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H18F3N3O/c11-10(12,13)9(17)16-6-2-5-15(7-8-16)4-1-3-14/h1-8,14H2
InChIKeyYZJNNCWFBQMYQW-UHFFFAOYSA-N
XLogP0.43
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-Diazepan-1-yl)propan-1-one
CID 16776172
2-(4-Acetyl-1,4-diazepan-1-yl)ethanamine
CID 43251684
6,6-Difluoro-1,4-diazepan-2-one
CID 177801954
4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,4-diazepan-2-one
CID 164637264
2,2,2-Trifluoro-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 17164431
2,2,3,3,3-Pentafluoro-1-(1,4,8,11-tetrazacyclotetradec-1-yl)propan-1-one
CID 18388572
Plerixafor Impurity C
CID 18388576
1-(Trifluoroacetyl)-1,4-diazepane
CID 28064797
2,2,2-trifluoro-N-[3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-ium-1-yl]propyl]acetamide
CID 59081291
2,2,2-trifluoro-N-[3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propyl]acetamide
CID 59081292
N-[2-[4-aminobutyl(methyl)amino]ethyl]-2,2,2-trifluoroacetamide
CID 87689324
2-(methylamino)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]acetamide
CID 117801687

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone (CID 107334920) is 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone is NCCCN1CCCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is YZJNNCWFBQMYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O/c11-10(12,13)9(17)16-6-2-5-15(7-8-16)4-1-3-14/h1-8,14H2.
What are the key properties of 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 253.27 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 107334920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).