1,1,1-trifluoro-5-methylidene-2-(trifluoromethyl)heptan-3-amine

C9H13F6N — CID 103312113

IUPAC1,1,1-trifluoro-5-methylidene-2-(trifluoromethyl)heptan-3-amine
SMILESC=C(CC)CC(N)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H13F6N/c1-3-5(2)4-6(16)7(8(10,11)12)9(13,14)15/h6-7H,2-4,16H2,1H3
InChIKeyOXZCPJYQRXYUJB-UHFFFAOYSA-N
MW249.20 g/mol
LogP3.41
Rot. Bonds4

About 1,1,1-trifluoro-5-methylidene-2-(trifluoromethyl)heptan-3-amine

1,1,1-trifluoro-5-methylidene-2-(trifluoromethyl)heptan-3-amine (PubChem CID 103312113) has the molecular formula C9H13F6N and a molecular weight of 249.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-methylidene-2-(trifluoromethyl)heptan-3-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-5-methylidene-2-(trifluoromethyl)heptan-3-amine
PubChem CID103312113
Molecular FormulaC9H13F6N
Molecular Weight249.20 g/mol
Exact Mass249.10
IUPAC Name1,1,1-trifluoro-5-methylidene-2-(trifluoromethyl)heptan-3-amine
SMILESC=C(CC)CC(N)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H13F6N/c1-3-5(2)4-6(16)7(8(10,11)12)9(13,14)15/h6-7H,2-4,16H2,1H3
InChIKeyOXZCPJYQRXYUJB-UHFFFAOYSA-N
XLogP3.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 53.41
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-5-methylidene-2-(trifluoromethyl)heptan-3-amine?
The IUPAC name of 1,1,1-trifluoro-5-methylidene-2-(trifluoromethyl)heptan-3-amine (CID 103312113) is 1,1,1-trifluoro-5-methylidene-2-(trifluoromethyl)heptan-3-amine.
What is the SMILES notation for 1,1,1-trifluoro-5-methylidene-2-(trifluoromethyl)heptan-3-amine?
The canonical SMILES for 1,1,1-trifluoro-5-methylidene-2-(trifluoromethyl)heptan-3-amine is C=C(CC)CC(N)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-5-methylidene-2-(trifluoromethyl)heptan-3-amine?
The InChIKey is OXZCPJYQRXYUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F6N/c1-3-5(2)4-6(16)7(8(10,11)12)9(13,14)15/h6-7H,2-4,16H2,1H3.
What are the key properties of 1,1,1-trifluoro-5-methylidene-2-(trifluoromethyl)heptan-3-amine?
1,1,1-trifluoro-5-methylidene-2-(trifluoromethyl)heptan-3-amine has a molecular weight of 249.20 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-methylidene-2-(trifluoromethyl)heptan-3-amine is sourced from PubChem (CID 103312113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).