[4-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]-2-fluorophenyl]boronic acid

C15H15BF3NO3 — CID 172746463

IUPAC[4-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]-2-fluorophenyl]boronic acid
SMILESO=C(NCCC1C=CC=CC1(F)F)c1ccc(B(O)O)c(F)c1
InChIInChI=1S/C15H15BF3NO3/c17-13-9-10(4-5-12(13)16(22)23)14(21)20-8-6-11-3-1-2-7-15(11,18)19/h1-5,7,9,11,22-23H,6,8H2,(H,20,21)
InChIKeyJUERMHXULNFWCP-UHFFFAOYSA-N
MW325.10 g/mol
LogP1.00
Rot. Bonds5

About [4-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]-2-fluorophenyl]boronic acid

[4-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]-2-fluorophenyl]boronic acid (PubChem CID 172746463) has the molecular formula C15H15BF3NO3 and a molecular weight of 325.10 g/mol. Its IUPAC name is [4-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]-2-fluorophenyl]boronic acid
PubChem CID172746463
Molecular FormulaC15H15BF3NO3
Molecular Weight325.10 g/mol
Exact Mass325.11
IUPAC Name[4-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]-2-fluorophenyl]boronic acid
SMILESO=C(NCCC1C=CC=CC1(F)F)c1ccc(B(O)O)c(F)c1
InChIInChI=1S/C15H15BF3NO3/c17-13-9-10(4-5-12(13)16(22)23)14(21)20-8-6-11-3-1-2-7-15(11,18)19/h1-5,7,9,11,22-23H,6,8H2,(H,20,21)
InChIKeyJUERMHXULNFWCP-UHFFFAOYSA-N
XLogP1.00
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.10
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(ethylcarbamoyl)-2-fluorophenyl]boronic acid
CID 57497293
(2S)-2,4-bis[(4-borono-3-fluorobenzoyl)amino]butanoic acid
CID 142587652
2-[(4-borono-3-fluorobenzoyl)-[3-[(4-borono-3-fluorobenzoyl)amino]propyl]amino]acetic acid
CID 156876052
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 62664386
ethane;3-fluoro-N-(2-fluoroethyl)-4-methylbenzamide
CID 144686533
3-[[(4-borono-3-fluorobenzoyl)amino]methyl]-5-[[(4-borono-3-fluorophenyl)methylamino]methyl]benzoic acid
CID 174075137
N-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-difluorobenzamide
CID 110369952
N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 119382331
N-(6-bromohexyl)-3-fluoro-4-methylbenzamide
CID 107847799
3-fluoro-N-[2-[(3-fluorobenzoyl)amino]ethyl]-4-methylbenzamide
CID 33319896
3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996648
N-(2-cyclopentylethyl)-4-fluoro-3-methylbenzamide
CID 63212188

Frequently Asked Questions

What is the IUPAC name of [4-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]-2-fluorophenyl]boronic acid?
The IUPAC name of [4-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]-2-fluorophenyl]boronic acid (CID 172746463) is [4-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]-2-fluorophenyl]boronic acid.
What is the SMILES notation for [4-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]-2-fluorophenyl]boronic acid?
The canonical SMILES for [4-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]-2-fluorophenyl]boronic acid is O=C(NCCC1C=CC=CC1(F)F)c1ccc(B(O)O)c(F)c1.
What is the InChIKey of [4-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]-2-fluorophenyl]boronic acid?
The InChIKey is JUERMHXULNFWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BF3NO3/c17-13-9-10(4-5-12(13)16(22)23)14(21)20-8-6-11-3-1-2-7-15(11,18)19/h1-5,7,9,11,22-23H,6,8H2,(H,20,21).
What are the key properties of [4-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]-2-fluorophenyl]boronic acid?
[4-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]-2-fluorophenyl]boronic acid has a molecular weight of 325.10 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethylcarbamoyl]-2-fluorophenyl]boronic acid is sourced from PubChem (CID 172746463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).