ethyl 2-[(4,4,4-trifluorobutylamino)methyl]prop-2-enoate

C10H16F3NO2 — CID 103261931

IUPACethyl 2-[(4,4,4-trifluorobutylamino)methyl]prop-2-enoate
SMILESC=C(CNCCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H16F3NO2/c1-3-16-9(15)8(2)7-14-6-4-5-10(11,12)13/h14H,2-7H2,1H3
InChIKeyIJYJQVHGAOPNFI-UHFFFAOYSA-N
MW239.24 g/mol
LogP2.04
Rot. Bonds7

About ethyl 2-[(4,4,4-trifluorobutylamino)methyl]prop-2-enoate

ethyl 2-[(4,4,4-trifluorobutylamino)methyl]prop-2-enoate (PubChem CID 103261931) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is ethyl 2-[(4,4,4-trifluorobutylamino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(4,4,4-trifluorobutylamino)methyl]prop-2-enoate
PubChem CID103261931
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Nameethyl 2-[(4,4,4-trifluorobutylamino)methyl]prop-2-enoate
SMILESC=C(CNCCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H16F3NO2/c1-3-16-9(15)8(2)7-14-6-4-5-10(11,12)13/h14H,2-7H2,1H3
InChIKeyIJYJQVHGAOPNFI-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 ethyl 2-[(4,4,4-trifluorobutylamino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(4,4,4-trifluorobutylamino)methyl]prop-2-enoate (CID 103261931) is ethyl 2-[(4,4,4-trifluorobutylamino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(4,4,4-trifluorobutylamino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(4,4,4-trifluorobutylamino)methyl]prop-2-enoate is C=C(CNCCCC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4,4,4-trifluorobutylamino)methyl]prop-2-enoate?
The InChIKey is IJYJQVHGAOPNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-3-16-9(15)8(2)7-14-6-4-5-10(11,12)13/h14H,2-7H2,1H3.
What are the key properties of ethyl 2-[(4,4,4-trifluorobutylamino)methyl]prop-2-enoate?
ethyl 2-[(4,4,4-trifluorobutylamino)methyl]prop-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 ethyl 2-[(4,4,4-trifluorobutylamino)methyl]prop-2-enoate is sourced from PubChem (CID 103261931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).