(E)-but-2-enedioic acid;1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine

C16H19F3N2O4 — CID 69068497

IUPAC(E)-but-2-enedioic acid;1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILESNC1CCN(Cc2ccccc2C(F)(F)F)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H15F3N2.C4H4O4/c13-12(14,15)11-4-2-1-3-9(11)7-17-6-5-10(16)8-17;5-3(6)1-2-4(7)8/h1-4,10H,5-8,16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLQOKCBZVDFHMHO-WLHGVMLRSA-N
MW360.33 g/mol
LogP1.95
Rot. Bonds4

About (E)-but-2-enedioic acid;1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine

(E)-but-2-enedioic acid;1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (PubChem CID 69068497) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
PubChem CID69068497
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name(E)-but-2-enedioic acid;1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILESNC1CCN(Cc2ccccc2C(F)(F)F)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H15F3N2.C4H4O4/c13-12(14,15)11-4-2-1-3-9(11)7-17-6-5-10(16)8-17;5-3(6)1-2-4(7)8/h1-4,10H,5-8,16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLQOKCBZVDFHMHO-WLHGVMLRSA-N
XLogP1.95
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 18002013
1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-amine;hydrochloride
CID 119909959
N,N-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 90269557
1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carbaldehyde
CID 62654938
pyrrolidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone
CID 134058330
N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18089156
1-(1-benzylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 22247923
N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 42542209
1-[[2-(trifluoromethyl)phenyl]methyl]azetidin-3-ol
CID 63091103
1-[[5-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 167531121
(3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 120942811
N-methyl-1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine
CID 63250554

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The IUPAC name of (E)-but-2-enedioic acid;1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (CID 69068497) is (E)-but-2-enedioic acid;1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is NC1CCN(Cc2ccccc2C(F)(F)F)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The InChIKey is LQOKCBZVDFHMHO-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H15F3N2.C4H4O4/c13-12(14,15)11-4-2-1-3-9(11)7-17-6-5-10(16)8-17;5-3(6)1-2-4(7)8/h1-4,10H,5-8,16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
(E)-but-2-enedioic acid;1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine has a molecular weight of 360.33 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 69068497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).