(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;sulfuric acid

C22H22F3NO4S — CID 46897289

IUPAC(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;sulfuric acid
SMILESC[C@@H](NC/C=C/c1cccc(C(F)(F)F)c1)c1cccc2ccccc12.O=S(=O)(O)O
InChIInChI=1S/C22H20F3N.H2O4S/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;1-5(2,3)4/h2-13,15-16,26H,14H2,1H3;(H2,1,2,3,4)/b8-6+;/t16-;/m1./s1
InChIKeyFYIBJNZTENXZDG-OVTWXTFBSA-N
MW453.48 g/mol
LogP5.57
Rot. Bonds5

About (E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;sulfuric acid

(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;sulfuric acid (PubChem CID 46897289) has the molecular formula C22H22F3NO4S and a molecular weight of 453.48 g/mol. Its IUPAC name is (E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;sulfuric acid.

Molecular Properties

Compound Name(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;sulfuric acid
PubChem CID46897289
Molecular FormulaC22H22F3NO4S
Molecular Weight453.48 g/mol
Exact Mass453.12
IUPAC Name(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;sulfuric acid
SMILESC[C@@H](NC/C=C/c1cccc(C(F)(F)F)c1)c1cccc2ccccc12.O=S(=O)(O)O
InChIInChI=1S/C22H20F3N.H2O4S/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;1-5(2,3)4/h2-13,15-16,26H,14H2,1H3;(H2,1,2,3,4)/b8-6+;/t16-;/m1./s1
InChIKeyFYIBJNZTENXZDG-OVTWXTFBSA-N
XLogP5.57
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;sulfuric acid?
The IUPAC name of (E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;sulfuric acid (CID 46897289) is (E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;sulfuric acid.
What is the SMILES notation for (E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;sulfuric acid?
The canonical SMILES for (E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;sulfuric acid is C[C@@H](NC/C=C/c1cccc(C(F)(F)F)c1)c1cccc2ccccc12.O=S(=O)(O)O.
What is the InChIKey of (E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;sulfuric acid?
The InChIKey is FYIBJNZTENXZDG-OVTWXTFBSA-N. The full InChI is InChI=1S/C22H20F3N.H2O4S/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;1-5(2,3)4/h2-13,15-16,26H,14H2,1H3;(H2,1,2,3,4)/b8-6+;/t16-;/m1./s1.
What are the key properties of (E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;sulfuric acid?
(E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;sulfuric acid has a molecular weight of 453.48 g/mol, XLogP of 5.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;sulfuric acid is sourced from PubChem (CID 46897289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).