7-azido-1,1,1-trifluoroheptan-2-one

C7H10F3N3O — CID 150586806

IUPAC7-azido-1,1,1-trifluoroheptan-2-one
SMILES[N-]=[N+]=NCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C7H10F3N3O/c8-7(9,10)6(14)4-2-1-3-5-12-13-11/h1-5H2
InChIKeyIPAFNCLYLJQLSA-UHFFFAOYSA-N
MW209.17 g/mol
LogP2.99
Rot. Bonds6

About 7-azido-1,1,1-trifluoroheptan-2-one

7-azido-1,1,1-trifluoroheptan-2-one (PubChem CID 150586806) has the molecular formula C7H10F3N3O and a molecular weight of 209.17 g/mol. Its IUPAC name is 7-azido-1,1,1-trifluoroheptan-2-one.

Molecular Properties

Compound Name7-azido-1,1,1-trifluoroheptan-2-one
PubChem CID150586806
Molecular FormulaC7H10F3N3O
Molecular Weight209.17 g/mol
Exact Mass209.08
IUPAC Name7-azido-1,1,1-trifluoroheptan-2-one
SMILES[N-]=[N+]=NCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C7H10F3N3O/c8-7(9,10)6(14)4-2-1-3-5-12-13-11/h1-5H2
InChIKeyIPAFNCLYLJQLSA-UHFFFAOYSA-N
XLogP2.99
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 15230549
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16-azidohexadecan-2-one
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CID 146463967
6-azido-N-methylhexanamide
CID 130188396
8-amino-1,1,1-trifluorooctan-2-one
CID 87826249
9-azidononanoic acid;9-bromononanoic acid
CID 160878363
14-azidotetradecane-2,5-dione
CID 135040428
9-aminononanoic acid;9-azidononanoic acid
CID 159969853
[2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate
CID 102393083
methyl 12-azido-3-oxododecanoate
CID 166511245
(2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate
CID 163715517

Frequently Asked Questions

What is the IUPAC name of 7-azido-1,1,1-trifluoroheptan-2-one?
The IUPAC name of 7-azido-1,1,1-trifluoroheptan-2-one (CID 150586806) is 7-azido-1,1,1-trifluoroheptan-2-one.
What is the SMILES notation for 7-azido-1,1,1-trifluoroheptan-2-one?
The canonical SMILES for 7-azido-1,1,1-trifluoroheptan-2-one is [N-]=[N+]=NCCCCCC(=O)C(F)(F)F.
What is the InChIKey of 7-azido-1,1,1-trifluoroheptan-2-one?
The InChIKey is IPAFNCLYLJQLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3O/c8-7(9,10)6(14)4-2-1-3-5-12-13-11/h1-5H2.
What are the key properties of 7-azido-1,1,1-trifluoroheptan-2-one?
7-azido-1,1,1-trifluoroheptan-2-one has a molecular weight of 209.17 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azido-1,1,1-trifluoroheptan-2-one is sourced from PubChem (CID 150586806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).