N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethylidene]hydroxylamine

C11H9F6NOS — CID 141086010

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethylidene]hydroxylamine
SMILESCSCC(=NO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H9F6NOS/c1-20-5-9(18-19)6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-4,19H,5H2,1H3
InChIKeyINDWVGJXXWGLBR-UHFFFAOYSA-N
MW317.25 g/mol
LogP4.27
Rot. Bonds3

About N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethylidene]hydroxylamine

N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethylidene]hydroxylamine (PubChem CID 141086010) has the molecular formula C11H9F6NOS and a molecular weight of 317.25 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethylidene]hydroxylamine
PubChem CID141086010
Molecular FormulaC11H9F6NOS
Molecular Weight317.25 g/mol
Exact Mass317.03
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethylidene]hydroxylamine
SMILESCSCC(=NO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H9F6NOS/c1-20-5-9(18-19)6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-4,19H,5H2,1H3
InChIKeyINDWVGJXXWGLBR-UHFFFAOYSA-N
XLogP4.27
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethanone
CID 141086013
N-[2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethylidene]hydroxylamine
CID 164862104
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+)
CID 87101400
1-[3,5-bis(trifluoromethyl)phenyl]prop-1-en-1-ol
CID 173058879
1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 62692540
(2E)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyiminoethanone
CID 134113339
1-(3-fluoroprop-1-en-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 154323522
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine
CID 112773199
1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone
CID 22138000
1,3-bis(trifluoromethyl)-5-[1-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 87996526
1-[3,5-bis(trifluoromethyl)phenyl]-N-(1-phenylethyl)pentan-1-imine
CID 140515637

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethylidene]hydroxylamine?
The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethylidene]hydroxylamine (CID 141086010) is N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethylidene]hydroxylamine.
What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethylidene]hydroxylamine?
The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethylidene]hydroxylamine is CSCC(=NO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethylidene]hydroxylamine?
The InChIKey is INDWVGJXXWGLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6NOS/c1-20-5-9(18-19)6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-4,19H,5H2,1H3.
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethylidene]hydroxylamine?
N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethylidene]hydroxylamine has a molecular weight of 317.25 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylsulfanylethylidene]hydroxylamine is sourced from PubChem (CID 141086010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).