4-amino-7,7,7-trifluoro-2,2-dimethylheptan-3-one

C9H16F3NO — CID 121368328

IUPAC4-amino-7,7,7-trifluoro-2,2-dimethylheptan-3-one
SMILESCC(C)(C)C(=O)C(N)CCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-8(2,3)7(14)6(13)4-5-9(10,11)12/h6H,4-5,13H2,1-3H3
InChIKeyQXUNEMDCRXEAFF-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.27
Rot. Bonds3

About 4-amino-7,7,7-trifluoro-2,2-dimethylheptan-3-one

4-amino-7,7,7-trifluoro-2,2-dimethylheptan-3-one (PubChem CID 121368328) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 4-amino-7,7,7-trifluoro-2,2-dimethylheptan-3-one.

Molecular Properties

Compound Name4-amino-7,7,7-trifluoro-2,2-dimethylheptan-3-one
PubChem CID121368328
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name4-amino-7,7,7-trifluoro-2,2-dimethylheptan-3-one
SMILESCC(C)(C)C(=O)C(N)CCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-8(2,3)7(14)6(13)4-5-9(10,11)12/h6H,4-5,13H2,1-3H3
InChIKeyQXUNEMDCRXEAFF-UHFFFAOYSA-N
XLogP2.27
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7,7,7-trifluoro-2,2-dimethylheptan-3-one?
The IUPAC name of 4-amino-7,7,7-trifluoro-2,2-dimethylheptan-3-one (CID 121368328) is 4-amino-7,7,7-trifluoro-2,2-dimethylheptan-3-one.
What is the SMILES notation for 4-amino-7,7,7-trifluoro-2,2-dimethylheptan-3-one?
The canonical SMILES for 4-amino-7,7,7-trifluoro-2,2-dimethylheptan-3-one is CC(C)(C)C(=O)C(N)CCC(F)(F)F.
What is the InChIKey of 4-amino-7,7,7-trifluoro-2,2-dimethylheptan-3-one?
The InChIKey is QXUNEMDCRXEAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c1-8(2,3)7(14)6(13)4-5-9(10,11)12/h6H,4-5,13H2,1-3H3.
What are the key properties of 4-amino-7,7,7-trifluoro-2,2-dimethylheptan-3-one?
4-amino-7,7,7-trifluoro-2,2-dimethylheptan-3-one has a molecular weight of 211.23 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7,7,7-trifluoro-2,2-dimethylheptan-3-one is sourced from PubChem (CID 121368328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).