[2-(6-carbamimidoylnaphthalen-2-yl)phenyl]methyl 2,2,2-trifluoroacetate

C20H15F3N2O2 — CID 70058588

IUPAC[2-(6-carbamimidoylnaphthalen-2-yl)phenyl]methyl 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)c1ccc2cc(-c3ccccc3COC(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C20H15F3N2O2/c21-20(22,23)19(26)27-11-16-3-1-2-4-17(16)14-7-5-13-10-15(18(24)25)8-6-12(13)9-14/h1-10H,11H2,(H3,24,25)
InChIKeyKVLPQJVHTWWGPN-UHFFFAOYSA-N
MW372.35 g/mol
LogP4.40
Rot. Bonds4

About [2-(6-carbamimidoylnaphthalen-2-yl)phenyl]methyl 2,2,2-trifluoroacetate

[2-(6-carbamimidoylnaphthalen-2-yl)phenyl]methyl 2,2,2-trifluoroacetate (PubChem CID 70058588) has the molecular formula C20H15F3N2O2 and a molecular weight of 372.35 g/mol. Its IUPAC name is [2-(6-carbamimidoylnaphthalen-2-yl)phenyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(6-carbamimidoylnaphthalen-2-yl)phenyl]methyl 2,2,2-trifluoroacetate
PubChem CID70058588
Molecular FormulaC20H15F3N2O2
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Name[2-(6-carbamimidoylnaphthalen-2-yl)phenyl]methyl 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)c1ccc2cc(-c3ccccc3COC(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C20H15F3N2O2/c21-20(22,23)19(26)27-11-16-3-1-2-4-17(16)14-7-5-13-10-15(18(24)25)8-6-12(13)9-14/h1-10H,11H2,(H3,24,25)
InChIKeyKVLPQJVHTWWGPN-UHFFFAOYSA-N
XLogP4.40
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-(3-Phenyloxiran-2-yl)naphthalene-2-carboximidamide
CID 21706803
Ethyl 4-naphthalen-2-yl-6-phenyl-2-(trifluoromethyl)-1,3,5-oxadiazine-2-carboxylate
CID 162401222
6-(3-Phenyloxiran-2-yl)naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 21706802
6-(3-Methoxyphenyl)naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 21707068
6-[2-(Hydroxymethyl)phenyl]naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 21707133
6-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 70208217
3-[[2-(4-Carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87950963
3-[2-[(4-Carbamimidoylphenyl)methoxymethyl]phenyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87951182
4-[[2-(4-Carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87951222
3-[[2-(3-Carbamimidoylphenyl)phenyl]methoxymethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87951405
(2,2,2-trifluoroacetyl) 4-[(E)-2-(6-carbamimidoylnaphthalen-2-yl)ethenyl]benzoate
CID 88129641
6-[(2s,3s)-3-Phenyloxiran-2-Yl]naphthalene-2-Carboximidamide
CID 60138176

Frequently Asked Questions

What is the IUPAC name of [2-(6-carbamimidoylnaphthalen-2-yl)phenyl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [2-(6-carbamimidoylnaphthalen-2-yl)phenyl]methyl 2,2,2-trifluoroacetate (CID 70058588) is [2-(6-carbamimidoylnaphthalen-2-yl)phenyl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(6-carbamimidoylnaphthalen-2-yl)phenyl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(6-carbamimidoylnaphthalen-2-yl)phenyl]methyl 2,2,2-trifluoroacetate is [H]/N=C(\N)c1ccc2cc(-c3ccccc3COC(=O)C(F)(F)F)ccc2c1.
What is the InChIKey of [2-(6-carbamimidoylnaphthalen-2-yl)phenyl]methyl 2,2,2-trifluoroacetate?
The InChIKey is KVLPQJVHTWWGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2/c21-20(22,23)19(26)27-11-16-3-1-2-4-17(16)14-7-5-13-10-15(18(24)25)8-6-12(13)9-14/h1-10H,11H2,(H3,24,25).
What are the key properties of [2-(6-carbamimidoylnaphthalen-2-yl)phenyl]methyl 2,2,2-trifluoroacetate?
[2-(6-carbamimidoylnaphthalen-2-yl)phenyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 372.35 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-carbamimidoylnaphthalen-2-yl)phenyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 70058588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).