4-(2,2,2-trifluoroethylamino)butyl 2-methylprop-2-enoate

C10H16F3NO2 — CID 157264734

IUPAC4-(2,2,2-trifluoroethylamino)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCNCC(F)(F)F
InChIInChI=1S/C10H16F3NO2/c1-8(2)9(15)16-6-4-3-5-14-7-10(11,12)13/h14H,1,3-7H2,2H3
InChIKeyAXWFHJNDXJLVBW-UHFFFAOYSA-N
MW239.24 g/mol
LogP2.04
Rot. Bonds7

About 4-(2,2,2-trifluoroethylamino)butyl 2-methylprop-2-enoate

4-(2,2,2-trifluoroethylamino)butyl 2-methylprop-2-enoate (PubChem CID 157264734) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylamino)butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylamino)butyl 2-methylprop-2-enoate
PubChem CID157264734
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Name4-(2,2,2-trifluoroethylamino)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCNCC(F)(F)F
InChIInChI=1S/C10H16F3NO2/c1-8(2)9(15)16-6-4-3-5-14-7-10(11,12)13/h14H,1,3-7H2,2H3
InChIKeyAXWFHJNDXJLVBW-UHFFFAOYSA-N
XLogP2.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethylamino)butyl 2-methylprop-2-enoate?
The IUPAC name of 4-(2,2,2-trifluoroethylamino)butyl 2-methylprop-2-enoate (CID 157264734) is 4-(2,2,2-trifluoroethylamino)butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-(2,2,2-trifluoroethylamino)butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-(2,2,2-trifluoroethylamino)butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCNCC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethylamino)butyl 2-methylprop-2-enoate?
The InChIKey is AXWFHJNDXJLVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-8(2)9(15)16-6-4-3-5-14-7-10(11,12)13/h14H,1,3-7H2,2H3.
What are the key properties of 4-(2,2,2-trifluoroethylamino)butyl 2-methylprop-2-enoate?
4-(2,2,2-trifluoroethylamino)butyl 2-methylprop-2-enoate has a molecular weight of 239.24 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylamino)butyl 2-methylprop-2-enoate is sourced from PubChem (CID 157264734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).