2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl (E)-2-methylbut-2-enoate

C17H22F3NO2 — CID 6435294

IUPAC2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCNC(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO2/c1-4-12(2)16(22)23-9-8-21-13(3)10-14-6-5-7-15(11-14)17(18,19)20/h4-7,11,13,21H,8-10H2,1-3H3/b12-4+
InChIKeyKAZCKTIWXCULAH-UUILKARUSA-N
MW329.36 g/mol
LogP3.74
Rot. Bonds7

About 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl (E)-2-methylbut-2-enoate

2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl (E)-2-methylbut-2-enoate (PubChem CID 6435294) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl (E)-2-methylbut-2-enoate
PubChem CID6435294
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCNC(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO2/c1-4-12(2)16(22)23-9-8-21-13(3)10-14-6-5-7-15(11-14)17(18,19)20/h4-7,11,13,21H,8-10H2,1-3H3/b12-4+
InChIKeyKAZCKTIWXCULAH-UUILKARUSA-N
XLogP3.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.74
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

acetic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol
CID 23622748
3-methylbut-2-enoic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol
CID 20838478
2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;hydrochloride
CID 129318792
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
(2S)-2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 70500671
2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol;3,4,5-trimethoxybenzoic acid
CID 23622768
(2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 42563452
ethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane
CID 143236210
(2S)-N-(2-piperidin-1-ylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 757431
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl (E)-2-methylbut-2-enoate?
The IUPAC name of 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl (E)-2-methylbut-2-enoate (CID 6435294) is 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl (E)-2-methylbut-2-enoate?
The canonical SMILES for 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCCNC(C)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl (E)-2-methylbut-2-enoate?
The InChIKey is KAZCKTIWXCULAH-UUILKARUSA-N. The full InChI is InChI=1S/C17H22F3NO2/c1-4-12(2)16(22)23-9-8-21-13(3)10-14-6-5-7-15(11-14)17(18,19)20/h4-7,11,13,21H,8-10H2,1-3H3/b12-4+.
What are the key properties of 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl (E)-2-methylbut-2-enoate?
2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl (E)-2-methylbut-2-enoate has a molecular weight of 329.36 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 6435294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).