2-[[dichloro(fluoro)methyl]sulfanyl-(trifluoromethyl)amino]benzoic acid

C9H5Cl2F4NO2S — CID 13020899

IUPAC2-[[dichloro(fluoro)methyl]sulfanyl-(trifluoromethyl)amino]benzoic acid
SMILESO=C(O)c1ccccc1N(SC(F)(Cl)Cl)C(F)(F)F
InChIInChI=1S/C9H5Cl2F4NO2S/c10-8(11,12)19-16(9(13,14)15)6-4-2-1-3-5(6)7(17)18/h1-4H,(H,17,18)
InChIKeyADUQNDJBWFFEAR-UHFFFAOYSA-N
MW338.11 g/mol
LogP4.42
Rot. Bonds4

About 2-[[dichloro(fluoro)methyl]sulfanyl-(trifluoromethyl)amino]benzoic acid

2-[[dichloro(fluoro)methyl]sulfanyl-(trifluoromethyl)amino]benzoic acid (PubChem CID 13020899) has the molecular formula C9H5Cl2F4NO2S and a molecular weight of 338.11 g/mol. Its IUPAC name is 2-[[dichloro(fluoro)methyl]sulfanyl-(trifluoromethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[[dichloro(fluoro)methyl]sulfanyl-(trifluoromethyl)amino]benzoic acid
PubChem CID13020899
Molecular FormulaC9H5Cl2F4NO2S
Molecular Weight338.11 g/mol
Exact Mass336.94
IUPAC Name2-[[dichloro(fluoro)methyl]sulfanyl-(trifluoromethyl)amino]benzoic acid
SMILESO=C(O)c1ccccc1N(SC(F)(Cl)Cl)C(F)(F)F
InChIInChI=1S/C9H5Cl2F4NO2S/c10-8(11,12)19-16(9(13,14)15)6-4-2-1-3-5(6)7(17)18/h1-4H,(H,17,18)
InChIKeyADUQNDJBWFFEAR-UHFFFAOYSA-N
XLogP4.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.11
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[trichloromethylsulfanyl(trifluoromethyl)amino]benzamide
CID 154207318
2-[2,2-difluoropent-4-ynoyl(fluoro)amino]benzoic acid
CID 87106251
2-(dimethylamino)benzoic acid;ethene
CID 157119009
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
1,4-dichlorobenzene;phthalic acid
CID 146444395
2-(trichloromethylsulfanyl)benzoic acid
CID 141187779
2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]benzoic acid
CID 61170982
2-[(2-chloro-3-fluorobenzoyl)-methylamino]benzoic acid
CID 81454401
2-[[difluoro-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-fluoroamino]benzoic acid
CID 87847509
2-[[difluoro-(2-fluoro-4-methylphenyl)methyl]-fluoroamino]benzoic acid
CID 87848457
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184

Frequently Asked Questions

What is the IUPAC name of 2-[[dichloro(fluoro)methyl]sulfanyl-(trifluoromethyl)amino]benzoic acid?
The IUPAC name of 2-[[dichloro(fluoro)methyl]sulfanyl-(trifluoromethyl)amino]benzoic acid (CID 13020899) is 2-[[dichloro(fluoro)methyl]sulfanyl-(trifluoromethyl)amino]benzoic acid.
What is the SMILES notation for 2-[[dichloro(fluoro)methyl]sulfanyl-(trifluoromethyl)amino]benzoic acid?
The canonical SMILES for 2-[[dichloro(fluoro)methyl]sulfanyl-(trifluoromethyl)amino]benzoic acid is O=C(O)c1ccccc1N(SC(F)(Cl)Cl)C(F)(F)F.
What is the InChIKey of 2-[[dichloro(fluoro)methyl]sulfanyl-(trifluoromethyl)amino]benzoic acid?
The InChIKey is ADUQNDJBWFFEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F4NO2S/c10-8(11,12)19-16(9(13,14)15)6-4-2-1-3-5(6)7(17)18/h1-4H,(H,17,18).
What are the key properties of 2-[[dichloro(fluoro)methyl]sulfanyl-(trifluoromethyl)amino]benzoic acid?
2-[[dichloro(fluoro)methyl]sulfanyl-(trifluoromethyl)amino]benzoic acid has a molecular weight of 338.11 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[dichloro(fluoro)methyl]sulfanyl-(trifluoromethyl)amino]benzoic acid is sourced from PubChem (CID 13020899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).