[5-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(naphthalen-1-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate

C23H18F4N2O4 — CID 153463845

IUPAC[5-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(naphthalen-1-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
SMILESNC/C(=C/F)COc1ccc(C(=O)Nc2cccc3ccccc23)c(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C23H18F4N2O4/c24-11-14(12-28)13-32-16-8-9-18(20(10-16)33-22(31)23(25,26)27)21(30)29-19-7-3-5-15-4-1-2-6-17(15)19/h1-11H,12-13,28H2,(H,29,30)/b14-11-
InChIKeyGHXPJNABGYIAQU-KAMYIIQDSA-N
MW462.40 g/mol
LogP4.75
Rot. Bonds7

About [5-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(naphthalen-1-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate

[5-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(naphthalen-1-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 153463845) has the molecular formula C23H18F4N2O4 and a molecular weight of 462.40 g/mol. Its IUPAC name is [5-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(naphthalen-1-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(naphthalen-1-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
PubChem CID153463845
Molecular FormulaC23H18F4N2O4
Molecular Weight462.40 g/mol
Exact Mass462.12
IUPAC Name[5-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(naphthalen-1-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
SMILESNC/C(=C/F)COc1ccc(C(=O)Nc2cccc3ccccc23)c(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C23H18F4N2O4/c24-11-14(12-28)13-32-16-8-9-18(20(10-16)33-22(31)23(25,26)27)21(30)29-19-7-3-5-15-4-1-2-6-17(15)19/h1-11H,12-13,28H2,(H,29,30)/b14-11-
InChIKeyGHXPJNABGYIAQU-KAMYIIQDSA-N
XLogP4.75
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-naphthalen-1-ylbenzamide
CID 153463842
1,1-difluoro-2-[2-(naphthalen-1-ylcarbamoyl)phenoxy]-2-oxoethanesulfonic acid
CID 177295076
2-amino-4-methoxy-N-naphthalen-1-ylbenzamide
CID 82546437
N-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]quinolin-2-yl]-2,2-dimethylpropanamide
CID 146492847
3-fluoro-2-(phenoxymethyl)prop-2-en-1-amine
CID 54223245
2,4-difluoro-N-naphthalen-1-ylbenzamide
CID 2981920
4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-methyl-N-quinazolin-7-ylbenzamide
CID 146477341
2,4-diethoxy-N-(2-ethoxyphenyl)benzamide
CID 17340647
2-chloro-4-fluoro-N-naphthalen-1-ylbenzamide
CID 26087324
3-methoxy-N-[5-[(3-methoxynaphthalene-2-carbonyl)amino]naphthalen-1-yl]naphthalene-2-carboxamide
CID 5082580
2-(naphthalen-1-ylcarbamoyl)benzoic acid
CID 67617466
2-amino-N-naphthalen-1-ylacetamide;hydrochloride
CID 47003070

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(naphthalen-1-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(naphthalen-1-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate (CID 153463845) is [5-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(naphthalen-1-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(naphthalen-1-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(naphthalen-1-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate is NC/C(=C/F)COc1ccc(C(=O)Nc2cccc3ccccc23)c(OC(=O)C(F)(F)F)c1.
What is the InChIKey of [5-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(naphthalen-1-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is GHXPJNABGYIAQU-KAMYIIQDSA-N. The full InChI is InChI=1S/C23H18F4N2O4/c24-11-14(12-28)13-32-16-8-9-18(20(10-16)33-22(31)23(25,26)27)21(30)29-19-7-3-5-15-4-1-2-6-17(15)19/h1-11H,12-13,28H2,(H,29,30)/b14-11-.
What are the key properties of [5-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(naphthalen-1-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
[5-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(naphthalen-1-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 462.40 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(naphthalen-1-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 153463845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).