7,7,7-trifluoro-2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one

C12H22F3NO — CID 130433914

IUPAC7,7,7-trifluoro-2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one
SMILESCC(C)NC(CC(C)C(F)(F)F)C(=O)C(C)C
InChIInChI=1S/C12H22F3NO/c1-7(2)11(17)10(16-8(3)4)6-9(5)12(13,14)15/h7-10,16H,6H2,1-5H3
InChIKeyXIWKIAJSHYDQJB-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.17
Rot. Bonds6

About 7,7,7-trifluoro-2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one

7,7,7-trifluoro-2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one (PubChem CID 130433914) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is 7,7,7-trifluoro-2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one.

Molecular Properties

Compound Name7,7,7-trifluoro-2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one
PubChem CID130433914
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name7,7,7-trifluoro-2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one
SMILESCC(C)NC(CC(C)C(F)(F)F)C(=O)C(C)C
InChIInChI=1S/C12H22F3NO/c1-7(2)11(17)10(16-8(3)4)6-9(5)12(13,14)15/h7-10,16H,6H2,1-5H3
InChIKeyXIWKIAJSHYDQJB-UHFFFAOYSA-N
XLogP3.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoro-2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one?
The IUPAC name of 7,7,7-trifluoro-2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one (CID 130433914) is 7,7,7-trifluoro-2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one.
What is the SMILES notation for 7,7,7-trifluoro-2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one?
The canonical SMILES for 7,7,7-trifluoro-2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one is CC(C)NC(CC(C)C(F)(F)F)C(=O)C(C)C.
What is the InChIKey of 7,7,7-trifluoro-2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one?
The InChIKey is XIWKIAJSHYDQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-7(2)11(17)10(16-8(3)4)6-9(5)12(13,14)15/h7-10,16H,6H2,1-5H3.
What are the key properties of 7,7,7-trifluoro-2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one?
7,7,7-trifluoro-2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one has a molecular weight of 253.31 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one is sourced from PubChem (CID 130433914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).