[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid

C14H13BFNO4 — CID 44717603

IUPAC[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid
SMILESO=C(Nc1ccc(B(O)O)cc1F)OCc1ccccc1
InChIInChI=1S/C14H13BFNO4/c16-12-8-11(15(19)20)6-7-13(12)17-14(18)21-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,17,18)
InChIKeyWAIJUOHEXSJBQE-UHFFFAOYSA-N
MW289.07 g/mol
LogP1.25
Rot. Bonds4

About [3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid

[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid (PubChem CID 44717603) has the molecular formula C14H13BFNO4 and a molecular weight of 289.07 g/mol. Its IUPAC name is [3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid
PubChem CID44717603
Molecular FormulaC14H13BFNO4
Molecular Weight289.07 g/mol
Exact Mass289.09
IUPAC Name[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid
SMILESO=C(Nc1ccc(B(O)O)cc1F)OCc1ccccc1
InChIInChI=1S/C14H13BFNO4/c16-12-8-11(15(19)20)6-7-13(12)17-14(18)21-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,17,18)
InChIKeyWAIJUOHEXSJBQE-UHFFFAOYSA-N
XLogP1.25
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.07
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 139269826
molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 161029288
benzyl N-(2-fluoro-3-hydroxyphenyl)carbamate
CID 125116618
4-fluoro-3-(phenylmethoxycarbonylamino)benzoic acid
CID 60827338
benzyl N-(5-bromo-2-fluorophenyl)carbamate
CID 58686891
benzyl N-(5-fluoro-2-hydroxyphenyl)carbamate
CID 139616374
benzyl N-(5-fluoro-2-formylphenyl)carbamate
CID 123244128
pyridin-4-ylmethyl N-(2-fluorophenyl)carbamate
CID 117059992
CID 89044930
CID 89044930
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
benzyl N-(2-bromophenyl)carbamate
CID 4935706
benzyl N-(2-iodophenyl)carbamate
CID 10959121

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid?
The IUPAC name of [3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid (CID 44717603) is [3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid?
The canonical SMILES for [3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid is O=C(Nc1ccc(B(O)O)cc1F)OCc1ccccc1.
What is the InChIKey of [3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid?
The InChIKey is WAIJUOHEXSJBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BFNO4/c16-12-8-11(15(19)20)6-7-13(12)17-14(18)21-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,17,18).
What are the key properties of [3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid?
[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid has a molecular weight of 289.07 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid is sourced from PubChem (CID 44717603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).