1-(dimethylamino)octyl 2,2,2-trifluoroacetate

C12H22F3NO2 — CID 57108617

IUPAC1-(dimethylamino)octyl 2,2,2-trifluoroacetate
SMILESCCCCCCCC(OC(=O)C(F)(F)F)N(C)C
InChIInChI=1S/C12H22F3NO2/c1-4-5-6-7-8-9-10(16(2)3)18-11(17)12(13,14)15/h10H,4-9H2,1-3H3
InChIKeyVHSHLDGYEDTCJD-UHFFFAOYSA-N
MW269.31 g/mol
LogP3.34
Rot. Bonds8

About 1-(dimethylamino)octyl 2,2,2-trifluoroacetate

1-(dimethylamino)octyl 2,2,2-trifluoroacetate (PubChem CID 57108617) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is 1-(dimethylamino)octyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-(dimethylamino)octyl 2,2,2-trifluoroacetate
PubChem CID57108617
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Name1-(dimethylamino)octyl 2,2,2-trifluoroacetate
SMILESCCCCCCCC(OC(=O)C(F)(F)F)N(C)C
InChIInChI=1S/C12H22F3NO2/c1-4-5-6-7-8-9-10(16(2)3)18-11(17)12(13,14)15/h10H,4-9H2,1-3H3
InChIKeyVHSHLDGYEDTCJD-UHFFFAOYSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)octyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-(dimethylamino)octyl 2,2,2-trifluoroacetate (CID 57108617) is 1-(dimethylamino)octyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-(dimethylamino)octyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-(dimethylamino)octyl 2,2,2-trifluoroacetate is CCCCCCCC(OC(=O)C(F)(F)F)N(C)C.
What is the InChIKey of 1-(dimethylamino)octyl 2,2,2-trifluoroacetate?
The InChIKey is VHSHLDGYEDTCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-4-5-6-7-8-9-10(16(2)3)18-11(17)12(13,14)15/h10H,4-9H2,1-3H3.
What are the key properties of 1-(dimethylamino)octyl 2,2,2-trifluoroacetate?
1-(dimethylamino)octyl 2,2,2-trifluoroacetate has a molecular weight of 269.31 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)octyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 57108617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).