(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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Related Compounds

N-[(E)-2-aminoethylideneamino]aniline
CID 58684033
N-(2,2,2-trichloroethylideneamino)aniline
CID 70632285
N-[(E)-[(5Z)-5-(phenylhydrazinylidene)pentylidene]amino]aniline
CID 92534205
(3E)-3-(phenylhydrazinylidene)propanenitrile
CID 12847960
(1E,2E)-N-phenyl-2-(phenylhydrazinylidene)ethanehydrazonoyl chloride
CID 134879796
N-[2-(phenylhydrazinylidene)ethylidene]hydroxylamine
CID 137223545
2-benzyl-4-(phenylhydrazinylidene)butan-1-ol
CID 139676092
(1Z)-2,2,2-trifluoro-N-phenylethanehydrazonoyl bromide
CID 12914828
N-[(Z)-2-phenylethylideneamino]pyridin-4-amine
CID 58975074
N-[(2,2,2-trifluoro-1-phenylethylidene)amino]aniline
CID 86021252
(2E)-N'-anilino-2-(phenylhydrazinylidene)ethanimidamide
CID 15309595
2-(phenylhydrazinylidene)-1-[4-[2-(phenylhydrazinylidene)acetyl]phenyl]ethanone
CID 2749285

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).