1-amino-7,7,7-trifluoro-2-methylheptan-3-one

C8H14F3NO — CID 116564571

IUPAC1-amino-7,7,7-trifluoro-2-methylheptan-3-one
SMILESCC(CN)C(=O)CCCC(F)(F)F
InChIInChI=1S/C8H14F3NO/c1-6(5-12)7(13)3-2-4-8(9,10)11/h6H,2-5,12H2,1H3
InChIKeySXUOCFRKLGBFIV-UHFFFAOYSA-N
MW197.20 g/mol
LogP1.88
Rot. Bonds5

About 1-amino-7,7,7-trifluoro-2-methylheptan-3-one

1-amino-7,7,7-trifluoro-2-methylheptan-3-one (PubChem CID 116564571) has the molecular formula C8H14F3NO and a molecular weight of 197.20 g/mol. Its IUPAC name is 1-amino-7,7,7-trifluoro-2-methylheptan-3-one.

Molecular Properties

Compound Name1-amino-7,7,7-trifluoro-2-methylheptan-3-one
PubChem CID116564571
Molecular FormulaC8H14F3NO
Molecular Weight197.20 g/mol
Exact Mass197.10
IUPAC Name1-amino-7,7,7-trifluoro-2-methylheptan-3-one
SMILESCC(CN)C(=O)CCCC(F)(F)F
InChIInChI=1S/C8H14F3NO/c1-6(5-12)7(13)3-2-4-8(9,10)11/h6H,2-5,12H2,1H3
InChIKeySXUOCFRKLGBFIV-UHFFFAOYSA-N
XLogP1.88
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-amino-7,7,7-trifluoro-2-methylheptan-3-one?
The IUPAC name of 1-amino-7,7,7-trifluoro-2-methylheptan-3-one (CID 116564571) is 1-amino-7,7,7-trifluoro-2-methylheptan-3-one.
What is the SMILES notation for 1-amino-7,7,7-trifluoro-2-methylheptan-3-one?
The canonical SMILES for 1-amino-7,7,7-trifluoro-2-methylheptan-3-one is CC(CN)C(=O)CCCC(F)(F)F.
What is the InChIKey of 1-amino-7,7,7-trifluoro-2-methylheptan-3-one?
The InChIKey is SXUOCFRKLGBFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO/c1-6(5-12)7(13)3-2-4-8(9,10)11/h6H,2-5,12H2,1H3.
What are the key properties of 1-amino-7,7,7-trifluoro-2-methylheptan-3-one?
1-amino-7,7,7-trifluoro-2-methylheptan-3-one has a molecular weight of 197.20 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-7,7,7-trifluoro-2-methylheptan-3-one is sourced from PubChem (CID 116564571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).