2-[(4-chlorophenyl)methylsulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C11H12ClF3N2OS — CID 103371373

IUPAC2-[(4-chlorophenyl)methylsulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESN/C(=N/O)C(CSCc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C11H12ClF3N2OS/c12-8-3-1-7(2-4-8)5-19-6-9(10(16)17-18)11(13,14)15/h1-4,9,18H,5-6H2,(H2,16,17)
InChIKeyFJOOJCKBLJXYLA-UHFFFAOYSA-N
MW312.74 g/mol
LogP3.50
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(4-chlorophenyl)methylsulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103371373) has the molecular formula C11H12ClF3N2OS and a molecular weight of 312.74 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103371373
Molecular FormulaC11H12ClF3N2OS
Molecular Weight312.74 g/mol
Exact Mass312.03
IUPAC Name2-[(4-chlorophenyl)methylsulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESN/C(=N/O)C(CSCc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C11H12ClF3N2OS/c12-8-3-1-7(2-4-8)5-19-6-9(10(16)17-18)11(13,14)15/h1-4,9,18H,5-6H2,(H2,16,17)
InChIKeyFJOOJCKBLJXYLA-UHFFFAOYSA-N
XLogP3.50
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

2-[(2-chlorophenyl)methylsulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103371375
2-[[1-(4-chlorophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369814
5-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 114790479
(2S)-1-[(4-chlorophenyl)methylsulfanyl]propan-2-amine
CID 104971612
3,3,3-trifluoro-N'-hydroxy-2-[(2,4,6-trichloroanilino)methyl]propanimidamide
CID 103369603
3-amino-4-[(4-chlorophenyl)methylsulfanyl]butan-1-ol
CID 114792583
2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103371341
[(E)-C-[(4-chlorophenyl)methylsulfanylmethyl]-N-hydroxycarbonimidoyl]urea
CID 135520642
[(Z)-C-[(4-chlorophenyl)methylsulfanylmethyl]-N-hydroxycarbonimidoyl]urea
CID 135684368
2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103371357
3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-ylanilino)methyl]propanimidamide
CID 103369528
1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene
CID 86059258

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103371373) is 2-[(4-chlorophenyl)methylsulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is N/C(=N/O)C(CSCc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is FJOOJCKBLJXYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2OS/c12-8-3-1-7(2-4-8)5-19-6-9(10(16)17-18)11(13,14)15/h1-4,9,18H,5-6H2,(H2,16,17).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(4-chlorophenyl)methylsulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 312.74 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103371373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).