2,5-difluoro-4-methoxybenzonitrile;2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile

C21H18F5N3O4S — CID 142309514

IUPAC2,5-difluoro-4-methoxybenzonitrile;2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile
SMILESCOc1cc(F)c(C#N)cc1F.N#Cc1cc(C(F)(F)F)ccc1S(=O)N1CCC(O)(CO)C1
InChIInChI=1S/C13H13F3N2O3S.C8H5F2NO/c14-13(15,16)10-1-2-11(9(5-10)6-17)22(21)18-4-3-12(20,7-18)8-19;1-12-8-3-6(9)5(4-11)2-7(8)10/h1-2,5,19-20H,3-4,7-8H2;2-3H,1H3
InChIKeyUNWXIBHJQCFNAQ-UHFFFAOYSA-N
MW503.45 g/mol
LogP2.87
Rot. Bonds4

About 2,5-difluoro-4-methoxybenzonitrile;2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile

2,5-difluoro-4-methoxybenzonitrile;2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile (PubChem CID 142309514) has the molecular formula C21H18F5N3O4S and a molecular weight of 503.45 g/mol. Its IUPAC name is 2,5-difluoro-4-methoxybenzonitrile;2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2,5-difluoro-4-methoxybenzonitrile;2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile
PubChem CID142309514
Molecular FormulaC21H18F5N3O4S
Molecular Weight503.45 g/mol
Exact Mass503.09
IUPAC Name2,5-difluoro-4-methoxybenzonitrile;2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile
SMILESCOc1cc(F)c(C#N)cc1F.N#Cc1cc(C(F)(F)F)ccc1S(=O)N1CCC(O)(CO)C1
InChIInChI=1S/C13H13F3N2O3S.C8H5F2NO/c14-13(15,16)10-1-2-11(9(5-10)6-17)22(21)18-4-3-12(20,7-18)8-19;1-12-8-3-6(9)5(4-11)2-7(8)10/h1-2,5,19-20H,3-4,7-8H2;2-3H,1H3
InChIKeyUNWXIBHJQCFNAQ-UHFFFAOYSA-N
XLogP2.87
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-methoxybenzonitrile;2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2,5-difluoro-4-methoxybenzonitrile;2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile (CID 142309514) is 2,5-difluoro-4-methoxybenzonitrile;2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2,5-difluoro-4-methoxybenzonitrile;2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2,5-difluoro-4-methoxybenzonitrile;2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile is COc1cc(F)c(C#N)cc1F.N#Cc1cc(C(F)(F)F)ccc1S(=O)N1CCC(O)(CO)C1.
What is the InChIKey of 2,5-difluoro-4-methoxybenzonitrile;2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile?
The InChIKey is UNWXIBHJQCFNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3S.C8H5F2NO/c14-13(15,16)10-1-2-11(9(5-10)6-17)22(21)18-4-3-12(20,7-18)8-19;1-12-8-3-6(9)5(4-11)2-7(8)10/h1-2,5,19-20H,3-4,7-8H2;2-3H,1H3.
What are the key properties of 2,5-difluoro-4-methoxybenzonitrile;2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile?
2,5-difluoro-4-methoxybenzonitrile;2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile has a molecular weight of 503.45 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-methoxybenzonitrile;2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 142309514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).