3-methylbut-2-enoic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol

C17H24F3NO3 — CID 20838478

IUPAC3-methylbut-2-enoic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol
SMILESCC(C)=CC(=O)O.CC(Cc1cccc(C(F)(F)F)c1)NCCO
InChIInChI=1S/C12H16F3NO.C5H8O2/c1-9(16-5-6-17)7-10-3-2-4-11(8-10)12(13,14)15;1-4(2)3-5(6)7/h2-4,8-9,16-17H,5-7H2,1H3;3H,1-2H3,(H,6,7)
InChIKeyVBXRZENLJAQPEF-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.26
Rot. Bonds6

About 3-methylbut-2-enoic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol

3-methylbut-2-enoic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol (PubChem CID 20838478) has the molecular formula C17H24F3NO3 and a molecular weight of 347.38 g/mol. Its IUPAC name is 3-methylbut-2-enoic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol.

Molecular Properties

Compound Name3-methylbut-2-enoic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol
PubChem CID20838478
Molecular FormulaC17H24F3NO3
Molecular Weight347.38 g/mol
Exact Mass347.17
IUPAC Name3-methylbut-2-enoic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol
SMILESCC(C)=CC(=O)O.CC(Cc1cccc(C(F)(F)F)c1)NCCO
InChIInChI=1S/C12H16F3NO.C5H8O2/c1-9(16-5-6-17)7-10-3-2-4-11(8-10)12(13,14)15;1-4(2)3-5(6)7/h2-4,8-9,16-17H,5-7H2,1H3;3H,1-2H3,(H,6,7)
InChIKeyVBXRZENLJAQPEF-UHFFFAOYSA-N
XLogP3.26
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol
CID 23622748
2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol;3,4,5-trimethoxybenzoic acid
CID 23622768
2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl (E)-2-methylbut-2-enoate
CID 6435294
(2S)-2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 70500671
3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride
CID 3046408
N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;2-methylbuta-1,3-diene;hydrochloride
CID 87555857
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
N-(2-benzhydrylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 10002741
(E)-3-phenyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]prop-2-enamide
CID 6445083
benzene-1,2,4-tricarboxylic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride
CID 69335046
N-[(2S)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 154512800
ethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane
CID 143236210

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enoic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol?
The IUPAC name of 3-methylbut-2-enoic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol (CID 20838478) is 3-methylbut-2-enoic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol.
What is the SMILES notation for 3-methylbut-2-enoic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol?
The canonical SMILES for 3-methylbut-2-enoic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol is CC(C)=CC(=O)O.CC(Cc1cccc(C(F)(F)F)c1)NCCO.
What is the InChIKey of 3-methylbut-2-enoic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol?
The InChIKey is VBXRZENLJAQPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO.C5H8O2/c1-9(16-5-6-17)7-10-3-2-4-11(8-10)12(13,14)15;1-4(2)3-5(6)7/h2-4,8-9,16-17H,5-7H2,1H3;3H,1-2H3,(H,6,7).
What are the key properties of 3-methylbut-2-enoic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol?
3-methylbut-2-enoic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol has a molecular weight of 347.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enoic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol is sourced from PubChem (CID 20838478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).