(Z)-4-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine;fluoromethane

C17H20F3N3O2S — CID 143009188

IUPAC(Z)-4-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine;fluoromethane
SMILESC/N=C/C=C\Cc1nc(C(F)F)cn1-c1ccc(S(C)(=O)=O)cc1.CF
InChIInChI=1S/C16H17F2N3O2S.CH3F/c1-19-10-4-3-5-15-20-14(16(17)18)11-21(15)12-6-8-13(9-7-12)24(2,22)23;1-2/h3-4,6-11,16H,5H2,1-2H3;1H3/b4-3-,19-10+;
InChIKeyAKPPLJFFKMGODL-ZGWBTAKSSA-N
MW387.43 g/mol
LogP3.60
Rot. Bonds6

About (Z)-4-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine;fluoromethane

(Z)-4-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine;fluoromethane (PubChem CID 143009188) has the molecular formula C17H20F3N3O2S and a molecular weight of 387.43 g/mol. Its IUPAC name is (Z)-4-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine;fluoromethane.

Molecular Properties

Compound Name(Z)-4-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine;fluoromethane
PubChem CID143009188
Molecular FormulaC17H20F3N3O2S
Molecular Weight387.43 g/mol
Exact Mass387.12
IUPAC Name(Z)-4-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine;fluoromethane
SMILESC/N=C/C=C\Cc1nc(C(F)F)cn1-c1ccc(S(C)(=O)=O)cc1.CF
InChIInChI=1S/C16H17F2N3O2S.CH3F/c1-19-10-4-3-5-15-20-14(16(17)18)11-21(15)12-6-8-13(9-7-12)24(2,22)23;1-2/h3-4,6-11,16H,5H2,1-2H3;1H3/b4-3-,19-10+;
InChIKeyAKPPLJFFKMGODL-ZGWBTAKSSA-N
XLogP3.60
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine;fluoromethane?
The IUPAC name of (Z)-4-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine;fluoromethane (CID 143009188) is (Z)-4-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine;fluoromethane.
What is the SMILES notation for (Z)-4-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine;fluoromethane?
The canonical SMILES for (Z)-4-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine;fluoromethane is C/N=C/C=C\Cc1nc(C(F)F)cn1-c1ccc(S(C)(=O)=O)cc1.CF.
What is the InChIKey of (Z)-4-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine;fluoromethane?
The InChIKey is AKPPLJFFKMGODL-ZGWBTAKSSA-N. The full InChI is InChI=1S/C16H17F2N3O2S.CH3F/c1-19-10-4-3-5-15-20-14(16(17)18)11-21(15)12-6-8-13(9-7-12)24(2,22)23;1-2/h3-4,6-11,16H,5H2,1-2H3;1H3/b4-3-,19-10+;.
What are the key properties of (Z)-4-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine;fluoromethane?
(Z)-4-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine;fluoromethane has a molecular weight of 387.43 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine;fluoromethane is sourced from PubChem (CID 143009188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).