[3-[carboxy(difluoro)methyl]-4,5-dichlorophenyl]azanium

C8H6Cl2F2NO2+ — CID 166132486

IUPAC[3-[carboxy(difluoro)methyl]-4,5-dichlorophenyl]azanium
SMILES[NH3+]c1cc(Cl)c(Cl)c(C(F)(F)C(=O)O)c1
InChIInChI=1S/C8H5Cl2F2NO2/c9-5-2-3(13)1-4(6(5)10)8(11,12)7(14)15/h1-2H,13H2,(H,14,15)/p+1
InChIKeyYHTOFHNOUXJRBX-UHFFFAOYSA-O
MW257.04 g/mol
LogP2.04
Rot. Bonds2

About [3-[carboxy(difluoro)methyl]-4,5-dichlorophenyl]azanium

[3-[carboxy(difluoro)methyl]-4,5-dichlorophenyl]azanium (PubChem CID 166132486) has the molecular formula C8H6Cl2F2NO2+ and a molecular weight of 257.04 g/mol. Its IUPAC name is [3-[carboxy(difluoro)methyl]-4,5-dichlorophenyl]azanium.

Molecular Properties

Compound Name[3-[carboxy(difluoro)methyl]-4,5-dichlorophenyl]azanium
PubChem CID166132486
Molecular FormulaC8H6Cl2F2NO2+
Molecular Weight257.04 g/mol
Exact Mass255.97
IUPAC Name[3-[carboxy(difluoro)methyl]-4,5-dichlorophenyl]azanium
SMILES[NH3+]c1cc(Cl)c(Cl)c(C(F)(F)C(=O)O)c1
InChIInChI=1S/C8H5Cl2F2NO2/c9-5-2-3(13)1-4(6(5)10)8(11,12)7(14)15/h1-2H,13H2,(H,14,15)/p+1
InChIKeyYHTOFHNOUXJRBX-UHFFFAOYSA-O
XLogP2.04
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.04
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-(5-Amino-2-chloro-4-fluorophenyl)propanoic acid
CID 54243036
Methyl 2-(5-amino-2-chloro-4-fluorophenyl)acetate
CID 57179795
2-(5-Amino-2-chloro-4-fluorophenyl)-2-sulfanylacetic acid
CID 57220993
Ethyl 2-[5-amino-2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 164549743
Methyl 2-(5-amino-2,3-dichloro-4-fluorophenyl)acetate
CID 164549889
2-(5-Amino-2,3-dichlorophenyl)-2,2-difluoroacetic acid
CID 166132487
2-(3-Amino-2,5-dichlorophenyl)-2,2-difluoroacetic acid
CID 166132504
2-(3-Amino-2,6-dichlorophenyl)-2,2-difluoroacetic acid
CID 166132513
Ethyl 2-(5-acetamido-2,3-dichlorophenyl)-2,2-difluoroacetate
CID 166132520
2-(2-Amino-3,5,6-trichlorophenyl)-2,2-difluoroacetic acid
CID 166132529
2-(5-Amino-2-chlorophenyl)-2,2-difluoroacetic acid
CID 166132537
2-(4-Amino-2,3-dichlorophenyl)-2,2-difluoroacetic acid;azane
CID 174219267

Frequently Asked Questions

What is the IUPAC name of [3-[carboxy(difluoro)methyl]-4,5-dichlorophenyl]azanium?
The IUPAC name of [3-[carboxy(difluoro)methyl]-4,5-dichlorophenyl]azanium (CID 166132486) is [3-[carboxy(difluoro)methyl]-4,5-dichlorophenyl]azanium.
What is the SMILES notation for [3-[carboxy(difluoro)methyl]-4,5-dichlorophenyl]azanium?
The canonical SMILES for [3-[carboxy(difluoro)methyl]-4,5-dichlorophenyl]azanium is [NH3+]c1cc(Cl)c(Cl)c(C(F)(F)C(=O)O)c1.
What is the InChIKey of [3-[carboxy(difluoro)methyl]-4,5-dichlorophenyl]azanium?
The InChIKey is YHTOFHNOUXJRBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H5Cl2F2NO2/c9-5-2-3(13)1-4(6(5)10)8(11,12)7(14)15/h1-2H,13H2,(H,14,15)/p+1.
What are the key properties of [3-[carboxy(difluoro)methyl]-4,5-dichlorophenyl]azanium?
[3-[carboxy(difluoro)methyl]-4,5-dichlorophenyl]azanium has a molecular weight of 257.04 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[carboxy(difluoro)methyl]-4,5-dichlorophenyl]azanium is sourced from PubChem (CID 166132486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).