[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate

C11H8ClF3N2O2S — CID 22287402

IUPAC[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate
SMILESCC(O)(C(=O)Nc1ccc(SC#N)cc1Cl)C(F)(F)F
InChIInChI=1S/C11H8ClF3N2O2S/c1-10(19,11(13,14)15)9(18)17-8-3-2-6(20-5-16)4-7(8)12/h2-4,19H,1H3,(H,17,18)
InChIKeyLYFGOHJOVNQURU-UHFFFAOYSA-N
MW324.71 g/mol
LogP3.16
Rot. Bonds3

About [3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate

[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate (PubChem CID 22287402) has the molecular formula C11H8ClF3N2O2S and a molecular weight of 324.71 g/mol. Its IUPAC name is [3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate
PubChem CID22287402
Molecular FormulaC11H8ClF3N2O2S
Molecular Weight324.71 g/mol
Exact Mass323.99
IUPAC Name[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate
SMILESCC(O)(C(=O)Nc1ccc(SC#N)cc1Cl)C(F)(F)F
InChIInChI=1S/C11H8ClF3N2O2S/c1-10(19,11(13,14)15)9(18)17-8-3-2-6(20-5-16)4-7(8)12/h2-4,19H,1H3,(H,17,18)
InChIKeyLYFGOHJOVNQURU-UHFFFAOYSA-N
XLogP3.16
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.71
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(4-acetamido-3-chlorophenyl) thiocyanate
CID 53297963
N-(2-chlorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287271
N-[2-chloro-4-[3-(methanesulfonamido)phenyl]sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287147
N-[2-chloro-4-(2-hydroxyethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 174444785
N-[4-(benzylamino)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287342
N-(4-benzyl-2-chlorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287318
N-[2-chloro-4-(4-methylphenyl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22621269
N-(2-chloro-4-propylsulfonylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287187
N-[3-chloro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 23439381
N-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287302
3-chloro-N-(4-chloro-2-methylphenyl)-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]benzamide
CID 90468953
N-[4-(benzenesulfonamido)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287185

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate?
The IUPAC name of [3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate (CID 22287402) is [3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate.
What is the SMILES notation for [3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate?
The canonical SMILES for [3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate is CC(O)(C(=O)Nc1ccc(SC#N)cc1Cl)C(F)(F)F.
What is the InChIKey of [3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate?
The InChIKey is LYFGOHJOVNQURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2O2S/c1-10(19,11(13,14)15)9(18)17-8-3-2-6(20-5-16)4-7(8)12/h2-4,19H,1H3,(H,17,18).
What are the key properties of [3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate?
[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate has a molecular weight of 324.71 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate is sourced from PubChem (CID 22287402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).