5-methyl-N-(4,4,4-trifluorobutan-2-yl)heptan-3-amine

C12H24F3N — CID 104860331

IUPAC5-methyl-N-(4,4,4-trifluorobutan-2-yl)heptan-3-amine
SMILESCCC(C)CC(CC)NC(C)CC(F)(F)F
InChIInChI=1S/C12H24F3N/c1-5-9(3)7-11(6-2)16-10(4)8-12(13,14)15/h9-11,16H,5-8H2,1-4H3
InChIKeyPCWTVKHRNNRYQQ-UHFFFAOYSA-N
MW239.32 g/mol
LogP4.13
Rot. Bonds7

About 5-methyl-N-(4,4,4-trifluorobutan-2-yl)heptan-3-amine

5-methyl-N-(4,4,4-trifluorobutan-2-yl)heptan-3-amine (PubChem CID 104860331) has the molecular formula C12H24F3N and a molecular weight of 239.32 g/mol. Its IUPAC name is 5-methyl-N-(4,4,4-trifluorobutan-2-yl)heptan-3-amine.

Molecular Properties

Compound Name5-methyl-N-(4,4,4-trifluorobutan-2-yl)heptan-3-amine
PubChem CID104860331
Molecular FormulaC12H24F3N
Molecular Weight239.32 g/mol
Exact Mass239.19
IUPAC Name5-methyl-N-(4,4,4-trifluorobutan-2-yl)heptan-3-amine
SMILESCCC(C)CC(CC)NC(C)CC(F)(F)F
InChIInChI=1S/C12H24F3N/c1-5-9(3)7-11(6-2)16-10(4)8-12(13,14)15/h9-11,16H,5-8H2,1-4H3
InChIKeyPCWTVKHRNNRYQQ-UHFFFAOYSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(4,4,4-trifluorobutan-2-yl)heptan-3-amine?
The IUPAC name of 5-methyl-N-(4,4,4-trifluorobutan-2-yl)heptan-3-amine (CID 104860331) is 5-methyl-N-(4,4,4-trifluorobutan-2-yl)heptan-3-amine.
What is the SMILES notation for 5-methyl-N-(4,4,4-trifluorobutan-2-yl)heptan-3-amine?
The canonical SMILES for 5-methyl-N-(4,4,4-trifluorobutan-2-yl)heptan-3-amine is CCC(C)CC(CC)NC(C)CC(F)(F)F.
What is the InChIKey of 5-methyl-N-(4,4,4-trifluorobutan-2-yl)heptan-3-amine?
The InChIKey is PCWTVKHRNNRYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N/c1-5-9(3)7-11(6-2)16-10(4)8-12(13,14)15/h9-11,16H,5-8H2,1-4H3.
What are the key properties of 5-methyl-N-(4,4,4-trifluorobutan-2-yl)heptan-3-amine?
5-methyl-N-(4,4,4-trifluorobutan-2-yl)heptan-3-amine has a molecular weight of 239.32 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(4,4,4-trifluorobutan-2-yl)heptan-3-amine is sourced from PubChem (CID 104860331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).