1,1,1-trifluoro-6-methylideneoctan-4-amine

C9H16F3N — CID 79952897

IUPAC1,1,1-trifluoro-6-methylideneoctan-4-amine
SMILESC=C(CC)CC(N)CCC(F)(F)F
InChIInChI=1S/C9H16F3N/c1-3-7(2)6-8(13)4-5-9(10,11)12/h8H,2-6,13H2,1H3
InChIKeyQUPSVRJASAQJHN-UHFFFAOYSA-N
MW195.23 g/mol
LogP3.01
Rot. Bonds5

About 1,1,1-trifluoro-6-methylideneoctan-4-amine

1,1,1-trifluoro-6-methylideneoctan-4-amine (PubChem CID 79952897) has the molecular formula C9H16F3N and a molecular weight of 195.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-6-methylideneoctan-4-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-6-methylideneoctan-4-amine
PubChem CID79952897
Molecular FormulaC9H16F3N
Molecular Weight195.23 g/mol
Exact Mass195.12
IUPAC Name1,1,1-trifluoro-6-methylideneoctan-4-amine
SMILESC=C(CC)CC(N)CCC(F)(F)F
InChIInChI=1S/C9H16F3N/c1-3-7(2)6-8(13)4-5-9(10,11)12/h8H,2-6,13H2,1H3
InChIKeyQUPSVRJASAQJHN-UHFFFAOYSA-N
XLogP3.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.23
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-6-methylideneoctan-4-amine?
The IUPAC name of 1,1,1-trifluoro-6-methylideneoctan-4-amine (CID 79952897) is 1,1,1-trifluoro-6-methylideneoctan-4-amine.
What is the SMILES notation for 1,1,1-trifluoro-6-methylideneoctan-4-amine?
The canonical SMILES for 1,1,1-trifluoro-6-methylideneoctan-4-amine is C=C(CC)CC(N)CCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-6-methylideneoctan-4-amine?
The InChIKey is QUPSVRJASAQJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N/c1-3-7(2)6-8(13)4-5-9(10,11)12/h8H,2-6,13H2,1H3.
What are the key properties of 1,1,1-trifluoro-6-methylideneoctan-4-amine?
1,1,1-trifluoro-6-methylideneoctan-4-amine has a molecular weight of 195.23 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-6-methylideneoctan-4-amine is sourced from PubChem (CID 79952897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).