7-(2-aminoethyl)-1,1,1-trifluoro-8-methylnonan-4-one

C12H22F3NO — CID 116578026

IUPAC7-(2-aminoethyl)-1,1,1-trifluoro-8-methylnonan-4-one
SMILESCC(C)C(CCN)CCC(=O)CCC(F)(F)F
InChIInChI=1S/C12H22F3NO/c1-9(2)10(6-8-16)3-4-11(17)5-7-12(13,14)15/h9-10H,3-8,16H2,1-2H3
InChIKeyBFLUXQGOYJEFEC-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.30
Rot. Bonds8

About 7-(2-aminoethyl)-1,1,1-trifluoro-8-methylnonan-4-one

7-(2-aminoethyl)-1,1,1-trifluoro-8-methylnonan-4-one (PubChem CID 116578026) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is 7-(2-aminoethyl)-1,1,1-trifluoro-8-methylnonan-4-one.

Molecular Properties

Compound Name7-(2-aminoethyl)-1,1,1-trifluoro-8-methylnonan-4-one
PubChem CID116578026
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name7-(2-aminoethyl)-1,1,1-trifluoro-8-methylnonan-4-one
SMILESCC(C)C(CCN)CCC(=O)CCC(F)(F)F
InChIInChI=1S/C12H22F3NO/c1-9(2)10(6-8-16)3-4-11(17)5-7-12(13,14)15/h9-10H,3-8,16H2,1-2H3
InChIKeyBFLUXQGOYJEFEC-UHFFFAOYSA-N
XLogP3.30
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoethyl)-1,1,1-trifluoro-8-methylnonan-4-one?
The IUPAC name of 7-(2-aminoethyl)-1,1,1-trifluoro-8-methylnonan-4-one (CID 116578026) is 7-(2-aminoethyl)-1,1,1-trifluoro-8-methylnonan-4-one.
What is the SMILES notation for 7-(2-aminoethyl)-1,1,1-trifluoro-8-methylnonan-4-one?
The canonical SMILES for 7-(2-aminoethyl)-1,1,1-trifluoro-8-methylnonan-4-one is CC(C)C(CCN)CCC(=O)CCC(F)(F)F.
What is the InChIKey of 7-(2-aminoethyl)-1,1,1-trifluoro-8-methylnonan-4-one?
The InChIKey is BFLUXQGOYJEFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-9(2)10(6-8-16)3-4-11(17)5-7-12(13,14)15/h9-10H,3-8,16H2,1-2H3.
What are the key properties of 7-(2-aminoethyl)-1,1,1-trifluoro-8-methylnonan-4-one?
7-(2-aminoethyl)-1,1,1-trifluoro-8-methylnonan-4-one has a molecular weight of 253.31 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoethyl)-1,1,1-trifluoro-8-methylnonan-4-one is sourced from PubChem (CID 116578026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).