trifluoro-[(E)-2-methoxycarbonyl-3-naphthalen-1-ylprop-2-enyl]boranuide

C15H13BF3O2- — CID 11473020

IUPACtrifluoro-[(E)-2-methoxycarbonyl-3-naphthalen-1-ylprop-2-enyl]boranuide
SMILESCOC(=O)/C(=C/c1cccc2ccccc12)C[B-](F)(F)F
InChIInChI=1S/C15H13BF3O2/c1-21-15(20)13(10-16(17,18)19)9-12-7-4-6-11-5-2-3-8-14(11)12/h2-9H,10H2,1H3/q-1/b13-9+
InChIKeyXOYOQXVSPYDVRZ-UKTHLTGXSA-N
MW293.07 g/mol
LogP4.24
Rot. Bonds4

About trifluoro-[(E)-2-methoxycarbonyl-3-naphthalen-1-ylprop-2-enyl]boranuide

trifluoro-[(E)-2-methoxycarbonyl-3-naphthalen-1-ylprop-2-enyl]boranuide (PubChem CID 11473020) has the molecular formula C15H13BF3O2- and a molecular weight of 293.07 g/mol. Its IUPAC name is trifluoro-[(E)-2-methoxycarbonyl-3-naphthalen-1-ylprop-2-enyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(E)-2-methoxycarbonyl-3-naphthalen-1-ylprop-2-enyl]boranuide
PubChem CID11473020
Molecular FormulaC15H13BF3O2-
Molecular Weight293.07 g/mol
Exact Mass293.10
IUPAC Nametrifluoro-[(E)-2-methoxycarbonyl-3-naphthalen-1-ylprop-2-enyl]boranuide
SMILESCOC(=O)/C(=C/c1cccc2ccccc12)C[B-](F)(F)F
InChIInChI=1S/C15H13BF3O2/c1-21-15(20)13(10-16(17,18)19)9-12-7-4-6-11-5-2-3-8-14(11)12/h2-9H,10H2,1H3/q-1/b13-9+
InChIKeyXOYOQXVSPYDVRZ-UKTHLTGXSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.07
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide
CID 102173037
methyl (Z)-2-[[dimethyl(phenyl)silyl]methyl]-3-naphthalen-1-ylprop-2-enoate
CID 72723030
4-ethoxy-2-(naphthalen-1-ylmethylidene)-4-oxobutanoic acid
CID 54320420
dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate
CID 90311229
ethyl (E)-2-methyl-3-naphthalen-1-ylprop-2-enoate
CID 88621267
1-(2,2-difluoroethenyl)naphthalene;ethane
CID 91067867
S-ethyl 2-(chloromethyl)-3-naphthalen-1-ylprop-2-enethioate
CID 2755276
diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde
CID 161000803
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl (Z)-2-(bromomethyl)-3-(2-bromophenyl)prop-2-enoate
CID 46848449
methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
(E)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylprop-2-enoic acid
CID 14919333

Frequently Asked Questions

What is the IUPAC name of trifluoro-[(E)-2-methoxycarbonyl-3-naphthalen-1-ylprop-2-enyl]boranuide?
The IUPAC name of trifluoro-[(E)-2-methoxycarbonyl-3-naphthalen-1-ylprop-2-enyl]boranuide (CID 11473020) is trifluoro-[(E)-2-methoxycarbonyl-3-naphthalen-1-ylprop-2-enyl]boranuide.
What is the SMILES notation for trifluoro-[(E)-2-methoxycarbonyl-3-naphthalen-1-ylprop-2-enyl]boranuide?
The canonical SMILES for trifluoro-[(E)-2-methoxycarbonyl-3-naphthalen-1-ylprop-2-enyl]boranuide is COC(=O)/C(=C/c1cccc2ccccc12)C[B-](F)(F)F.
What is the InChIKey of trifluoro-[(E)-2-methoxycarbonyl-3-naphthalen-1-ylprop-2-enyl]boranuide?
The InChIKey is XOYOQXVSPYDVRZ-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H13BF3O2/c1-21-15(20)13(10-16(17,18)19)9-12-7-4-6-11-5-2-3-8-14(11)12/h2-9H,10H2,1H3/q-1/b13-9+.
What are the key properties of trifluoro-[(E)-2-methoxycarbonyl-3-naphthalen-1-ylprop-2-enyl]boranuide?
trifluoro-[(E)-2-methoxycarbonyl-3-naphthalen-1-ylprop-2-enyl]boranuide has a molecular weight of 293.07 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(E)-2-methoxycarbonyl-3-naphthalen-1-ylprop-2-enyl]boranuide is sourced from PubChem (CID 11473020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).