methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]propanoate

C9H14F3NO2 — CID 123222059

IUPACmethyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]propanoate
SMILESCOC(=O)C(C)NCC=C(C)C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-6(9(10,11)12)4-5-13-7(2)8(14)15-3/h4,7,13H,5H2,1-3H3
InChIKeyBHEODRRDHADJBB-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.65
Rot. Bonds4

About methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]propanoate

methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]propanoate (PubChem CID 123222059) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]propanoate
PubChem CID123222059
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Namemethyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]propanoate
SMILESCOC(=O)C(C)NCC=C(C)C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-6(9(10,11)12)4-5-13-7(2)8(14)15-3/h4,7,13H,5H2,1-3H3
InChIKeyBHEODRRDHADJBB-UHFFFAOYSA-N
XLogP1.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate
CID 59254342
methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate;hydrochloride
CID 68686282
methyl (2R)-4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate;hydrochloride
CID 68686284
methyl 2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoate
CID 89976353
methyl 2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]acetate
CID 89976473
Methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate
CID 123281768
Methyl 1-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]cyclopropane-1-carboxylate
CID 123295322
Methyl 3-methyl-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]butanoate
CID 123842375
Methyl 3-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]oxetane-3-carboxylate
CID 123853772
methyl 4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate
CID 142852256
methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate
CID 68686283
3,3,3-Trifluoro-2-methyl-2-(3-methylbut-2-enylamino)propanoic acid
CID 79789429

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]propanoate?
The IUPAC name of methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]propanoate (CID 123222059) is methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]propanoate?
The canonical SMILES for methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]propanoate is COC(=O)C(C)NCC=C(C)C(F)(F)F.
What is the InChIKey of methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]propanoate?
The InChIKey is BHEODRRDHADJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-6(9(10,11)12)4-5-13-7(2)8(14)15-3/h4,7,13H,5H2,1-3H3.
What are the key properties of methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]propanoate?
methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]propanoate has a molecular weight of 225.21 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]propanoate is sourced from PubChem (CID 123222059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).