[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid

C14H13BFNO4 — CID 139269826

IUPAC[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid
SMILESO=C(Nc1cc(F)ccc1B(O)O)OCc1ccccc1
InChIInChI=1S/C14H13BFNO4/c16-11-6-7-12(15(19)20)13(8-11)17-14(18)21-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,17,18)
InChIKeyOQOIKPCLQAFGHH-UHFFFAOYSA-N
MW289.07 g/mol
LogP1.25
Rot. Bonds4

About [4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid

[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid (PubChem CID 139269826) has the molecular formula C14H13BFNO4 and a molecular weight of 289.07 g/mol. Its IUPAC name is [4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid
PubChem CID139269826
Molecular FormulaC14H13BFNO4
Molecular Weight289.07 g/mol
Exact Mass289.09
IUPAC Name[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid
SMILESO=C(Nc1cc(F)ccc1B(O)O)OCc1ccccc1
InChIInChI=1S/C14H13BFNO4/c16-11-6-7-12(15(19)20)13(8-11)17-14(18)21-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,17,18)
InChIKeyOQOIKPCLQAFGHH-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

benzyl N-(5-fluoro-2-hydroxyphenyl)carbamate
CID 139616374
benzyl N-(5-fluoro-2-formylphenyl)carbamate
CID 123244128
[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 44717603
benzyl N-(2-fluoro-3-hydroxyphenyl)carbamate
CID 125116618
4-fluoro-3-(phenylmethoxycarbonylamino)benzoic acid
CID 60827338
ditert-butyl 2-[5-fluoro-2-(phenylmethoxycarbonylamino)phenyl]propanedioate
CID 101123837
pyridin-4-ylmethyl N-(2,5-difluorophenyl)carbamate
CID 134113794
benzyl N-(5-bromo-2-fluorophenyl)carbamate
CID 58686891
CID 89044930
CID 89044930
benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025
(2-fluoro-4-phenylmethoxycarbonylphenyl)boronic acid
CID 71742045
benzyl N-(2-bromo-5-methylphenyl)carbamate
CID 130581055

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid?
The IUPAC name of [4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid (CID 139269826) is [4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid.
What is the SMILES notation for [4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid?
The canonical SMILES for [4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid is O=C(Nc1cc(F)ccc1B(O)O)OCc1ccccc1.
What is the InChIKey of [4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid?
The InChIKey is OQOIKPCLQAFGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BFNO4/c16-11-6-7-12(15(19)20)13(8-11)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 [4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid?
[4-fluoro-2-(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 [4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid is sourced from PubChem (CID 139269826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).