4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-amine

C9H16F3NO — CID 103215737

IUPAC4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-amine
SMILESC=C(CC)CC(N)COCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-3-7(2)4-8(13)5-14-6-9(10,11)12/h8H,2-6,13H2,1H3
InChIKeyWQXJQVURORVNMM-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.25
Rot. Bonds6

About 4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-amine

4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-amine (PubChem CID 103215737) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-amine.

Molecular Properties

Compound Name4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-amine
PubChem CID103215737
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-amine
SMILESC=C(CC)CC(N)COCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-3-7(2)4-8(13)5-14-6-9(10,11)12/h8H,2-6,13H2,1H3
InChIKeyWQXJQVURORVNMM-UHFFFAOYSA-N
XLogP2.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-amine?
The IUPAC name of 4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-amine (CID 103215737) is 4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-amine.
What is the SMILES notation for 4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-amine?
The canonical SMILES for 4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-amine is C=C(CC)CC(N)COCC(F)(F)F.
What is the InChIKey of 4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-amine?
The InChIKey is WQXJQVURORVNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c1-3-7(2)4-8(13)5-14-6-9(10,11)12/h8H,2-6,13H2,1H3.
What are the key properties of 4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-amine?
4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-amine has a molecular weight of 211.23 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-amine is sourced from PubChem (CID 103215737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).