(4E)-1-chloro-1,1-difluoro-4-(phenylhydrazinylidene)-2-(trifluoromethyl)butan-2-ol

C11H10ClF5N2O — CID 3063336

IUPAC(4E)-1-chloro-1,1-difluoro-4-(phenylhydrazinylidene)-2-(trifluoromethyl)butan-2-ol
SMILESOC(C/C=N/Nc1ccccc1)(C(F)(F)F)C(F)(F)Cl
InChIInChI=1S/C11H10ClF5N2O/c12-10(13,14)9(20,11(15,16)17)6-7-18-19-8-4-2-1-3-5-8/h1-5,7,19-20H,6H2/b18-7+
InChIKeyJPGHYNIQCZBPBZ-CNHKJKLMSA-N
MW316.66 g/mol
LogP3.60
Rot. Bonds5

About (4E)-1-chloro-1,1-difluoro-4-(phenylhydrazinylidene)-2-(trifluoromethyl)butan-2-ol

(4E)-1-chloro-1,1-difluoro-4-(phenylhydrazinylidene)-2-(trifluoromethyl)butan-2-ol (PubChem CID 3063336) has the molecular formula C11H10ClF5N2O and a molecular weight of 316.66 g/mol. Its IUPAC name is (4E)-1-chloro-1,1-difluoro-4-(phenylhydrazinylidene)-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name(4E)-1-chloro-1,1-difluoro-4-(phenylhydrazinylidene)-2-(trifluoromethyl)butan-2-ol
PubChem CID3063336
Molecular FormulaC11H10ClF5N2O
Molecular Weight316.66 g/mol
Exact Mass316.04
IUPAC Name(4E)-1-chloro-1,1-difluoro-4-(phenylhydrazinylidene)-2-(trifluoromethyl)butan-2-ol
SMILESOC(C/C=N/Nc1ccccc1)(C(F)(F)F)C(F)(F)Cl
InChIInChI=1S/C11H10ClF5N2O/c12-10(13,14)9(20,11(15,16)17)6-7-18-19-8-4-2-1-3-5-8/h1-5,7,19-20H,6H2/b18-7+
InChIKeyJPGHYNIQCZBPBZ-CNHKJKLMSA-N
XLogP3.60
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.66
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_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 (4E)-1-chloro-1,1-difluoro-4-(phenylhydrazinylidene)-2-(trifluoromethyl)butan-2-ol?
The IUPAC name of (4E)-1-chloro-1,1-difluoro-4-(phenylhydrazinylidene)-2-(trifluoromethyl)butan-2-ol (CID 3063336) is (4E)-1-chloro-1,1-difluoro-4-(phenylhydrazinylidene)-2-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for (4E)-1-chloro-1,1-difluoro-4-(phenylhydrazinylidene)-2-(trifluoromethyl)butan-2-ol?
The canonical SMILES for (4E)-1-chloro-1,1-difluoro-4-(phenylhydrazinylidene)-2-(trifluoromethyl)butan-2-ol is OC(C/C=N/Nc1ccccc1)(C(F)(F)F)C(F)(F)Cl.
What is the InChIKey of (4E)-1-chloro-1,1-difluoro-4-(phenylhydrazinylidene)-2-(trifluoromethyl)butan-2-ol?
The InChIKey is JPGHYNIQCZBPBZ-CNHKJKLMSA-N. The full InChI is InChI=1S/C11H10ClF5N2O/c12-10(13,14)9(20,11(15,16)17)6-7-18-19-8-4-2-1-3-5-8/h1-5,7,19-20H,6H2/b18-7+.
What are the key properties of (4E)-1-chloro-1,1-difluoro-4-(phenylhydrazinylidene)-2-(trifluoromethyl)butan-2-ol?
(4E)-1-chloro-1,1-difluoro-4-(phenylhydrazinylidene)-2-(trifluoromethyl)butan-2-ol has a molecular weight of 316.66 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-chloro-1,1-difluoro-4-(phenylhydrazinylidene)-2-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 3063336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).