3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-1-ium-2-ylprop-2-enamide

C15H13F2N2OS+ — CID 4746768

IUPAC3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-1-ium-2-ylprop-2-enamide
SMILESO=C(C=Cc1ccc(SC(F)F)cc1)Nc1cccc[nH+]1
InChIInChI=1S/C15H12F2N2OS/c16-15(17)21-12-7-4-11(5-8-12)6-9-14(20)19-13-3-1-2-10-18-13/h1-10,15H,(H,18,19,20)/p+1
InChIKeyVCKFOFFZTNNXAG-UHFFFAOYSA-O
MW307.35 g/mol
LogP3.47
Rot. Bonds5

About 3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-1-ium-2-ylprop-2-enamide

3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-1-ium-2-ylprop-2-enamide (PubChem CID 4746768) has the molecular formula C15H13F2N2OS+ and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-1-ium-2-ylprop-2-enamide.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-1-ium-2-ylprop-2-enamide
PubChem CID4746768
Molecular FormulaC15H13F2N2OS+
Molecular Weight307.35 g/mol
Exact Mass307.07
IUPAC Name3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-1-ium-2-ylprop-2-enamide
SMILESO=C(C=Cc1ccc(SC(F)F)cc1)Nc1cccc[nH+]1
InChIInChI=1S/C15H12F2N2OS/c16-15(17)21-12-7-4-11(5-8-12)6-9-14(20)19-13-3-1-2-10-18-13/h1-10,15H,(H,18,19,20)/p+1
InChIKeyVCKFOFFZTNNXAG-UHFFFAOYSA-O
XLogP3.47
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-3-ylprop-2-enamide
CID 2309569
N-[4-(diethylamino)phenyl]-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 4523010
3-(4-methylsulfanylphenyl)-N-phenylprop-2-enamide
CID 4879248
3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 4798657
(E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid
CID 104830856
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 26908510
(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095105
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 98601374
N-(2-fluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 882978
2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide
CID 134012371
N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22776696
(E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 134026287

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-1-ium-2-ylprop-2-enamide?
The IUPAC name of 3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-1-ium-2-ylprop-2-enamide (CID 4746768) is 3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-1-ium-2-ylprop-2-enamide.
What is the SMILES notation for 3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-1-ium-2-ylprop-2-enamide?
The canonical SMILES for 3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-1-ium-2-ylprop-2-enamide is O=C(C=Cc1ccc(SC(F)F)cc1)Nc1cccc[nH+]1.
What is the InChIKey of 3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-1-ium-2-ylprop-2-enamide?
The InChIKey is VCKFOFFZTNNXAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12F2N2OS/c16-15(17)21-12-7-4-11(5-8-12)6-9-14(20)19-13-3-1-2-10-18-13/h1-10,15H,(H,18,19,20)/p+1.
What are the key properties of 3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-1-ium-2-ylprop-2-enamide?
3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-1-ium-2-ylprop-2-enamide has a molecular weight of 307.35 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethylsulfanyl)phenyl]-N-pyridin-1-ium-2-ylprop-2-enamide is sourced from PubChem (CID 4746768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).