(4Z)-1,1,1-trifluoro-4-hydroxyimino-4-thiophen-2-yl-2-(trifluoromethyl)butan-2-ol

C9H7F6NO2S — CID 5383032

IUPAC(4Z)-1,1,1-trifluoro-4-hydroxyimino-4-thiophen-2-yl-2-(trifluoromethyl)butan-2-ol
SMILESO/N=C(/CC(O)(C(F)(F)F)C(F)(F)F)c1cccs1
InChIInChI=1S/C9H7F6NO2S/c10-8(11,12)7(17,9(13,14)15)4-5(16-18)6-2-1-3-19-6/h1-3,17-18H,4H2/b16-5-
InChIKeyITGUSLGHWMHJRN-BNCCVWRVSA-N
MW307.22 g/mol
LogP3.17
Rot. Bonds3

About (4Z)-1,1,1-trifluoro-4-hydroxyimino-4-thiophen-2-yl-2-(trifluoromethyl)butan-2-ol

(4Z)-1,1,1-trifluoro-4-hydroxyimino-4-thiophen-2-yl-2-(trifluoromethyl)butan-2-ol (PubChem CID 5383032) has the molecular formula C9H7F6NO2S and a molecular weight of 307.22 g/mol. Its IUPAC name is (4Z)-1,1,1-trifluoro-4-hydroxyimino-4-thiophen-2-yl-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name(4Z)-1,1,1-trifluoro-4-hydroxyimino-4-thiophen-2-yl-2-(trifluoromethyl)butan-2-ol
PubChem CID5383032
Molecular FormulaC9H7F6NO2S
Molecular Weight307.22 g/mol
Exact Mass307.01
IUPAC Name(4Z)-1,1,1-trifluoro-4-hydroxyimino-4-thiophen-2-yl-2-(trifluoromethyl)butan-2-ol
SMILESO/N=C(/CC(O)(C(F)(F)F)C(F)(F)F)c1cccs1
InChIInChI=1S/C9H7F6NO2S/c10-8(11,12)7(17,9(13,14)15)4-5(16-18)6-2-1-3-19-6/h1-3,17-18H,4H2/b16-5-
InChIKeyITGUSLGHWMHJRN-BNCCVWRVSA-N
XLogP3.17
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-1,1,1-trifluoro-4-hydroxyimino-4-thiophen-2-yl-2-(trifluoromethyl)butan-2-ol?
The IUPAC name of (4Z)-1,1,1-trifluoro-4-hydroxyimino-4-thiophen-2-yl-2-(trifluoromethyl)butan-2-ol (CID 5383032) is (4Z)-1,1,1-trifluoro-4-hydroxyimino-4-thiophen-2-yl-2-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for (4Z)-1,1,1-trifluoro-4-hydroxyimino-4-thiophen-2-yl-2-(trifluoromethyl)butan-2-ol?
The canonical SMILES for (4Z)-1,1,1-trifluoro-4-hydroxyimino-4-thiophen-2-yl-2-(trifluoromethyl)butan-2-ol is O/N=C(/CC(O)(C(F)(F)F)C(F)(F)F)c1cccs1.
What is the InChIKey of (4Z)-1,1,1-trifluoro-4-hydroxyimino-4-thiophen-2-yl-2-(trifluoromethyl)butan-2-ol?
The InChIKey is ITGUSLGHWMHJRN-BNCCVWRVSA-N. The full InChI is InChI=1S/C9H7F6NO2S/c10-8(11,12)7(17,9(13,14)15)4-5(16-18)6-2-1-3-19-6/h1-3,17-18H,4H2/b16-5-.
What are the key properties of (4Z)-1,1,1-trifluoro-4-hydroxyimino-4-thiophen-2-yl-2-(trifluoromethyl)butan-2-ol?
(4Z)-1,1,1-trifluoro-4-hydroxyimino-4-thiophen-2-yl-2-(trifluoromethyl)butan-2-ol has a molecular weight of 307.22 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1,1,1-trifluoro-4-hydroxyimino-4-thiophen-2-yl-2-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 5383032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).