3-amino-6-[(3-amino-5,5,5-trifluoro-4-oxopentyl)amino]-1,1,1-trifluorohexan-2-one

C11H17F6N3O2 — CID 87770884

IUPAC3-amino-6-[(3-amino-5,5,5-trifluoro-4-oxopentyl)amino]-1,1,1-trifluorohexan-2-one
SMILESNC(CCCNCCC(N)C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C11H17F6N3O2/c12-10(13,14)8(21)6(18)2-1-4-20-5-3-7(19)9(22)11(15,16)17/h6-7,20H,1-5,18-19H2
InChIKeyXTAFHDRNTSQOQA-UHFFFAOYSA-N
MW337.26 g/mol
LogP0.66
Rot. Bonds9

About 3-amino-6-[(3-amino-5,5,5-trifluoro-4-oxopentyl)amino]-1,1,1-trifluorohexan-2-one

3-amino-6-[(3-amino-5,5,5-trifluoro-4-oxopentyl)amino]-1,1,1-trifluorohexan-2-one (PubChem CID 87770884) has the molecular formula C11H17F6N3O2 and a molecular weight of 337.26 g/mol. Its IUPAC name is 3-amino-6-[(3-amino-5,5,5-trifluoro-4-oxopentyl)amino]-1,1,1-trifluorohexan-2-one.

Molecular Properties

Compound Name3-amino-6-[(3-amino-5,5,5-trifluoro-4-oxopentyl)amino]-1,1,1-trifluorohexan-2-one
PubChem CID87770884
Molecular FormulaC11H17F6N3O2
Molecular Weight337.26 g/mol
Exact Mass337.12
IUPAC Name3-amino-6-[(3-amino-5,5,5-trifluoro-4-oxopentyl)amino]-1,1,1-trifluorohexan-2-one
SMILESNC(CCCNCCC(N)C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C11H17F6N3O2/c12-10(13,14)8(21)6(18)2-1-4-20-5-3-7(19)9(22)11(15,16)17/h6-7,20H,1-5,18-19H2
InChIKeyXTAFHDRNTSQOQA-UHFFFAOYSA-N
XLogP0.66
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-amino-6-[(3-amino-5,5,5-trifluoro-4-oxopentyl)amino]-1,1,1-trifluorohexan-2-one with MolForge

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Related Compounds

2-amino-4-(4-methylpentylamino)butanoic acid
CID 115241308
3-amino-5,5,5-trifluoro-4-oxopentane-1-sulfonyl chloride
CID 88792204
3-amino-4-bromo-1,1,1-trifluorobutan-2-one
CID 19904779
(2S)-2-amino-6-(2,2,2-trifluoroethylamino)hexanoic acid
CID 100914511
3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate
CID 82531989
1,3-diamino-8-[(4,6-diamino-5-oxohexyl)amino]octan-2-one
CID 57296683
2-amino-5-(butylamino)pentanoate
CID 162200329
2-amino-6-(3-methylbutylamino)hexanoic acid
CID 90718970
2-amino-5-(ethylamino)pentanoic acid
CID 4868762
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanamide
CID 10301860
(2S)-2-amino-6-(3,3-dimethylbutylamino)hexanoic acid
CID 88581012
3-amino-6-(hydrazinylmethylamino)hexan-2-one
CID 155176532

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[(3-amino-5,5,5-trifluoro-4-oxopentyl)amino]-1,1,1-trifluorohexan-2-one?
The IUPAC name of 3-amino-6-[(3-amino-5,5,5-trifluoro-4-oxopentyl)amino]-1,1,1-trifluorohexan-2-one (CID 87770884) is 3-amino-6-[(3-amino-5,5,5-trifluoro-4-oxopentyl)amino]-1,1,1-trifluorohexan-2-one.
What is the SMILES notation for 3-amino-6-[(3-amino-5,5,5-trifluoro-4-oxopentyl)amino]-1,1,1-trifluorohexan-2-one?
The canonical SMILES for 3-amino-6-[(3-amino-5,5,5-trifluoro-4-oxopentyl)amino]-1,1,1-trifluorohexan-2-one is NC(CCCNCCC(N)C(=O)C(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of 3-amino-6-[(3-amino-5,5,5-trifluoro-4-oxopentyl)amino]-1,1,1-trifluorohexan-2-one?
The InChIKey is XTAFHDRNTSQOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F6N3O2/c12-10(13,14)8(21)6(18)2-1-4-20-5-3-7(19)9(22)11(15,16)17/h6-7,20H,1-5,18-19H2.
What are the key properties of 3-amino-6-[(3-amino-5,5,5-trifluoro-4-oxopentyl)amino]-1,1,1-trifluorohexan-2-one?
3-amino-6-[(3-amino-5,5,5-trifluoro-4-oxopentyl)amino]-1,1,1-trifluorohexan-2-one has a molecular weight of 337.26 g/mol, XLogP of 0.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[(3-amino-5,5,5-trifluoro-4-oxopentyl)amino]-1,1,1-trifluorohexan-2-one is sourced from PubChem (CID 87770884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).