(E)-N-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-amine

C11H12F3N — CID 103092004

IUPAC(E)-N-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-amine
SMILESCNC(C)/C=C/c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H12F3N/c1-7(15-2)3-4-8-5-9(12)11(14)10(13)6-8/h3-7,15H,1-2H3/b4-3+
InChIKeyXEFVKQISQMBSNB-ONEGZZNKSA-N
MW215.22 g/mol
LogP2.72
Rot. Bonds3

About (E)-N-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-amine

(E)-N-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-amine (PubChem CID 103092004) has the molecular formula C11H12F3N and a molecular weight of 215.22 g/mol. Its IUPAC name is (E)-N-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-amine.

Molecular Properties

Compound Name(E)-N-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-amine
PubChem CID103092004
Molecular FormulaC11H12F3N
Molecular Weight215.22 g/mol
Exact Mass215.09
IUPAC Name(E)-N-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-amine
SMILESCNC(C)/C=C/c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H12F3N/c1-7(15-2)3-4-8-5-9(12)11(14)10(13)6-8/h3-7,15H,1-2H3/b4-3+
InChIKeyXEFVKQISQMBSNB-ONEGZZNKSA-N
XLogP2.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-amine?
The IUPAC name of (E)-N-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-amine (CID 103092004) is (E)-N-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-amine.
What is the SMILES notation for (E)-N-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-amine?
The canonical SMILES for (E)-N-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-amine is CNC(C)/C=C/c1cc(F)c(F)c(F)c1.
What is the InChIKey of (E)-N-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-amine?
The InChIKey is XEFVKQISQMBSNB-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12F3N/c1-7(15-2)3-4-8-5-9(12)11(14)10(13)6-8/h3-7,15H,1-2H3/b4-3+.
What are the key properties of (E)-N-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-amine?
(E)-N-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-amine has a molecular weight of 215.22 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-amine is sourced from PubChem (CID 103092004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).