trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide

C11H11BF3O2- — CID 102173037

IUPACtrifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide
SMILESCOC(=O)/C(=C\c1ccccc1)C[B-](F)(F)F
InChIInChI=1S/C11H11BF3O2/c1-17-11(16)10(8-12(13,14)15)7-9-5-3-2-4-6-9/h2-7H,8H2,1H3/q-1/b10-7-
InChIKeySNWLIUBEGHVGDR-YFHOEESVSA-N
MW243.01 g/mol
LogP3.09
Rot. Bonds4

About trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide

trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide (PubChem CID 102173037) has the molecular formula C11H11BF3O2- and a molecular weight of 243.01 g/mol. Its IUPAC name is trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide
PubChem CID102173037
Molecular FormulaC11H11BF3O2-
Molecular Weight243.01 g/mol
Exact Mass243.08
IUPAC Nametrifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide
SMILESCOC(=O)/C(=C\c1ccccc1)C[B-](F)(F)F
InChIInChI=1S/C11H11BF3O2/c1-17-11(16)10(8-12(13,14)15)7-9-5-3-2-4-6-9/h2-7H,8H2,1H3/q-1/b10-7-
InChIKeySNWLIUBEGHVGDR-YFHOEESVSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.01
LogP ≤ 53.09
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'}

Analyze trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2E)-2-benzylidene-3-oxobutyl]-trifluoroboranuide
CID 11277103
dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
trifluoro-[(E)-2-methoxycarbonyl-3-naphthalen-1-ylprop-2-enyl]boranuide
CID 11473020
methyl (2Z)-2-benzylidene-4-methoxybutanoate
CID 122641210
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
CID 11651931
methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate
CID 10513819
methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate
CID 139256365
methyl (Z)-2-[(N-acetylanilino)methyl]-3-phenylprop-2-enoate
CID 102456395
[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]-tris(4-methoxyphenyl)phosphanium
CID 164609229
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531

Frequently Asked Questions

What is the IUPAC name of trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide?
The IUPAC name of trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide (CID 102173037) is trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide.
What is the SMILES notation for trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide?
The canonical SMILES for trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide is COC(=O)/C(=C\c1ccccc1)C[B-](F)(F)F.
What is the InChIKey of trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide?
The InChIKey is SNWLIUBEGHVGDR-YFHOEESVSA-N. The full InChI is InChI=1S/C11H11BF3O2/c1-17-11(16)10(8-12(13,14)15)7-9-5-3-2-4-6-9/h2-7H,8H2,1H3/q-1/b10-7-.
What are the key properties of trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide?
trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide has a molecular weight of 243.01 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide is sourced from PubChem (CID 102173037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).