N'-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylpyridine-3-carboximidamide

C16H15F4N3OS — CID 134569588

IUPACN'-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylpyridine-3-carboximidamide
SMILESCc1ccc(/C(N)=N/c2cc(S(=O)CC(F)(F)F)c(C)cc2F)cn1
InChIInChI=1S/C16H15F4N3OS/c1-9-5-12(17)13(6-14(9)25(24)8-16(18,19)20)23-15(21)11-4-3-10(2)22-7-11/h3-7H,8H2,1-2H3,(H2,21,23)
InChIKeyUEXJVBYNCPRSBL-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.54
Rot. Bonds4

About N'-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylpyridine-3-carboximidamide

N'-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylpyridine-3-carboximidamide (PubChem CID 134569588) has the molecular formula C16H15F4N3OS and a molecular weight of 373.38 g/mol. Its IUPAC name is N'-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylpyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylpyridine-3-carboximidamide
PubChem CID134569588
Molecular FormulaC16H15F4N3OS
Molecular Weight373.38 g/mol
Exact Mass373.09
IUPAC NameN'-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylpyridine-3-carboximidamide
SMILESCc1ccc(/C(N)=N/c2cc(S(=O)CC(F)(F)F)c(C)cc2F)cn1
InChIInChI=1S/C16H15F4N3OS/c1-9-5-12(17)13(6-14(9)25(24)8-16(18,19)20)23-15(21)11-4-3-10(2)22-7-11/h3-7H,8H2,1-2H3,(H2,21,23)
InChIKeyUEXJVBYNCPRSBL-UHFFFAOYSA-N
XLogP3.54
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-fluoro-4-methylphenyl)-6-methylpyridine-3-carboximidamide
CID 134569619
2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide
CID 134569805
1-(2,2-difluoropropylsulfinyl)-4-fluoro-2,5-dimethylbenzene
CID 134569643
1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 88989974
6-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 10013611
6-methyl-N-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 81340039
2-(6-methyl-3-pyridinyl)-2-oxoacetamide
CID 57047401
1-(6-methyl-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 114971487
N-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-N'-methylpyridine-3-carboximidamide
CID 134569835
ethane;6-methylpyridine-3-carbothioamide
CID 143699561
(NZ)-N-[1-(6-methyl-3-pyridinyl)ethylidene]hydroxylamine
CID 5355190
3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-(morpholine-4-carbonyl)imidazolidine-2,4-dione
CID 121396458

Frequently Asked Questions

What is the IUPAC name of N'-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylpyridine-3-carboximidamide?
The IUPAC name of N'-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylpyridine-3-carboximidamide (CID 134569588) is N'-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylpyridine-3-carboximidamide.
What is the SMILES notation for N'-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylpyridine-3-carboximidamide?
The canonical SMILES for N'-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylpyridine-3-carboximidamide is Cc1ccc(/C(N)=N/c2cc(S(=O)CC(F)(F)F)c(C)cc2F)cn1.
What is the InChIKey of N'-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylpyridine-3-carboximidamide?
The InChIKey is UEXJVBYNCPRSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3OS/c1-9-5-12(17)13(6-14(9)25(24)8-16(18,19)20)23-15(21)11-4-3-10(2)22-7-11/h3-7H,8H2,1-2H3,(H2,21,23).
What are the key properties of N'-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylpyridine-3-carboximidamide?
N'-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylpyridine-3-carboximidamide has a molecular weight of 373.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylpyridine-3-carboximidamide is sourced from PubChem (CID 134569588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).