[3-amino-2-[chloro(difluoro)methyl]phenyl]boronic acid

C7H7BClF2NO2 — CID 139621750

IUPAC[3-amino-2-[chloro(difluoro)methyl]phenyl]boronic acid
SMILESNc1cccc(B(O)O)c1C(F)(F)Cl
InChIInChI=1S/C7H7BClF2NO2/c9-7(10,11)6-4(8(13)14)2-1-3-5(6)12/h1-3,13-14H,12H2
InChIKeyAFSZFHPZCACVFA-UHFFFAOYSA-N
MW221.40 g/mol
LogP0.24
Rot. Bonds2

About [3-amino-2-[chloro(difluoro)methyl]phenyl]boronic acid

[3-amino-2-[chloro(difluoro)methyl]phenyl]boronic acid (PubChem CID 139621750) has the molecular formula C7H7BClF2NO2 and a molecular weight of 221.40 g/mol. Its IUPAC name is [3-amino-2-[chloro(difluoro)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-amino-2-[chloro(difluoro)methyl]phenyl]boronic acid
PubChem CID139621750
Molecular FormulaC7H7BClF2NO2
Molecular Weight221.40 g/mol
Exact Mass221.02
IUPAC Name[3-amino-2-[chloro(difluoro)methyl]phenyl]boronic acid
SMILESNc1cccc(B(O)O)c1C(F)(F)Cl
InChIInChI=1S/C7H7BClF2NO2/c9-7(10,11)6-4(8(13)14)2-1-3-5(6)12/h1-3,13-14H,12H2
InChIKeyAFSZFHPZCACVFA-UHFFFAOYSA-N
XLogP0.24
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.40
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-2-(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid
CID 139652160
(3-amino-2-fluorophenyl)boronic acid;hydrochloride
CID 156808970
[3-acetamido-2-(trifluoromethyl)phenyl]boronic acid
CID 67881078
[2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-(2-methylprop-2-enoylamino)phenyl]boronic acid
CID 139658887
3-[3-amino-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
CID 18793545
(2-aminophenyl)-methylborinic acid
CID 145243646
1,3-dichloro-2-[chloro(difluoro)methyl]benzene
CID 174643582
bis[3-fluoro-2-(trifluoromethyl)phenyl]borinic acid
CID 53216380
[2-amino-5-(trifluoromethyl)phenyl]boronic acid
CID 68785619
(3-amino-2-cyclopentylphenyl)boronic acid
CID 68783806
[3-amino-2,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid
CID 139621690
2-tert-butyl-3-chloroaniline
CID 68787063

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[chloro(difluoro)methyl]phenyl]boronic acid?
The IUPAC name of [3-amino-2-[chloro(difluoro)methyl]phenyl]boronic acid (CID 139621750) is [3-amino-2-[chloro(difluoro)methyl]phenyl]boronic acid.
What is the SMILES notation for [3-amino-2-[chloro(difluoro)methyl]phenyl]boronic acid?
The canonical SMILES for [3-amino-2-[chloro(difluoro)methyl]phenyl]boronic acid is Nc1cccc(B(O)O)c1C(F)(F)Cl.
What is the InChIKey of [3-amino-2-[chloro(difluoro)methyl]phenyl]boronic acid?
The InChIKey is AFSZFHPZCACVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BClF2NO2/c9-7(10,11)6-4(8(13)14)2-1-3-5(6)12/h1-3,13-14H,12H2.
What are the key properties of [3-amino-2-[chloro(difluoro)methyl]phenyl]boronic acid?
[3-amino-2-[chloro(difluoro)methyl]phenyl]boronic acid has a molecular weight of 221.40 g/mol, XLogP of 0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[chloro(difluoro)methyl]phenyl]boronic acid is sourced from PubChem (CID 139621750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).