methyl (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoate

C9H14F3NO2 — CID 103262037

IUPACmethyl (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoate
SMILESCOC(=O)/C=C/NCCCCC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-15-8(14)4-7-13-6-3-2-5-9(10,11)12/h4,7,13H,2-3,5-6H2,1H3/b7-4+
InChIKeyZAWDIBSNKDVWPB-QPJJXVBHSA-N
MW225.21 g/mol
LogP2.00
Rot. Bonds6

About methyl (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoate

methyl (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoate (PubChem CID 103262037) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is methyl (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoate
PubChem CID103262037
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Namemethyl (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoate
SMILESCOC(=O)/C=C/NCCCCC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-15-8(14)4-7-13-6-3-2-5-9(10,11)12/h4,7,13H,2-3,5-6H2,1H3/b7-4+
InChIKeyZAWDIBSNKDVWPB-QPJJXVBHSA-N
XLogP2.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 52.00
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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Related Compounds

methyl (E)-3-[4-(2-methoxyethoxy)butylamino]prop-2-enoate
CID 103265909
1,1,1-trifluoro-4-(3-methoxypropylamino)but-3-en-2-one
CID 73397001
methyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate
CID 134893910
methyl (E)-3-[2-(2-ethoxyethoxy)ethylamino]prop-2-enoate
CID 159027535
methyl (E)-3-[2-(1-methylpiperidin-4-yl)ethylamino]prop-2-enoate
CID 103266972
methyl (E)-3-[2-(cyclopropanecarbonylamino)ethylamino]prop-2-enoate
CID 103265522
methyl (E)-3-[(2-methyl-2-methylsulfanylpropyl)amino]prop-2-enoate
CID 103265361
methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate
CID 123894858
methyl (E)-3-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]prop-2-enoate
CID 103263221
acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 88789824
2-cyano-N-(5,5,5-trifluoropentyl)propanamide
CID 115491644
1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate
CID 150478604

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoate (CID 103262037) is methyl (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoate is COC(=O)/C=C/NCCCCC(F)(F)F.
What is the InChIKey of methyl (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoate?
The InChIKey is ZAWDIBSNKDVWPB-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-15-8(14)4-7-13-6-3-2-5-9(10,11)12/h4,7,13H,2-3,5-6H2,1H3/b7-4+.
What are the key properties of methyl (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoate?
methyl (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoate has a molecular weight of 225.21 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoate is sourced from PubChem (CID 103262037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).