2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;sulfuric acid

C10H10F5NO5S — CID 175748507

IUPAC2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;sulfuric acid
SMILESC[C@H](NC(=O)c1cc(F)ccc1F)C(F)(F)F.O=S(=O)(O)O
InChIInChI=1S/C10H8F5NO.H2O4S/c1-5(10(13,14)15)16-9(17)7-4-6(11)2-3-8(7)12;1-5(2,3)4/h2-5H,1H3,(H,16,17);(H2,1,2,3,4)/t5-;/m0./s1
InChIKeyKCSKYCOOWWAHLP-JEDNCBNOSA-N
MW351.25 g/mol
LogP1.99
Rot. Bonds2

About 2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;sulfuric acid

2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;sulfuric acid (PubChem CID 175748507) has the molecular formula C10H10F5NO5S and a molecular weight of 351.25 g/mol. Its IUPAC name is 2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;sulfuric acid.

Molecular Properties

Compound Name2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;sulfuric acid
PubChem CID175748507
Molecular FormulaC10H10F5NO5S
Molecular Weight351.25 g/mol
Exact Mass351.02
IUPAC Name2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;sulfuric acid
SMILESC[C@H](NC(=O)c1cc(F)ccc1F)C(F)(F)F.O=S(=O)(O)O
InChIInChI=1S/C10H8F5NO.H2O4S/c1-5(10(13,14)15)16-9(17)7-4-6(11)2-3-8(7)12;1-5(2,3)4/h2-5H,1H3,(H,16,17);(H2,1,2,3,4)/t5-;/m0./s1
InChIKeyKCSKYCOOWWAHLP-JEDNCBNOSA-N
XLogP1.99
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2,5-difluoro-N-(1,1,1-trifluoropropan-2-yl)benzamide
CID 175078234
2-fluoro-5-(propan-2-ylsulfamoyl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]benzamide
CID 86971016
N-(4-bromobutan-2-yl)-2,5-difluorobenzamide
CID 83180348
N-(4-chlorobutan-2-yl)-2,5-difluorobenzamide
CID 83188294
N-(5-bromopentan-2-yl)-2,5-difluorobenzamide
CID 114316646
2,5-difluoro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 113248488
N-(1-chloro-4-methylpentan-2-yl)-2,5-difluorobenzamide
CID 113272540
N-[1-(2,5-dimethylphenyl)ethyl]-2,5-difluorobenzamide
CID 16560846
2,5-difluoro-N-(1-piperidin-4-ylethyl)benzamide
CID 43523182
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,5-difluorobenzamide
CID 28560307
2-fluoro-N-(3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 18712129
N-(3-chlorobutyl)-2,5-difluorobenzamide
CID 114301989

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;sulfuric acid?
The IUPAC name of 2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;sulfuric acid (CID 175748507) is 2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;sulfuric acid.
What is the SMILES notation for 2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;sulfuric acid?
The canonical SMILES for 2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;sulfuric acid is C[C@H](NC(=O)c1cc(F)ccc1F)C(F)(F)F.O=S(=O)(O)O.
What is the InChIKey of 2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;sulfuric acid?
The InChIKey is KCSKYCOOWWAHLP-JEDNCBNOSA-N. The full InChI is InChI=1S/C10H8F5NO.H2O4S/c1-5(10(13,14)15)16-9(17)7-4-6(11)2-3-8(7)12;1-5(2,3)4/h2-5H,1H3,(H,16,17);(H2,1,2,3,4)/t5-;/m0./s1.
What are the key properties of 2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;sulfuric acid?
2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;sulfuric acid has a molecular weight of 351.25 g/mol, XLogP of 1.99, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;sulfuric acid is sourced from PubChem (CID 175748507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).