4-[3,5-difluoro-4-(hydroxymethyl)phenyl]but-3-enenitrile

C11H9F2NO — CID 170800010

IUPAC4-[3,5-difluoro-4-(hydroxymethyl)phenyl]but-3-enenitrile
SMILESN#CCC=Cc1cc(F)c(CO)c(F)c1
InChIInChI=1S/C11H9F2NO/c12-10-5-8(3-1-2-4-14)6-11(13)9(10)7-15/h1,3,5-6,15H,2,7H2
InChIKeyPADPROUFJOTFDT-UHFFFAOYSA-N
MW209.19 g/mol
LogP2.38
Rot. Bonds3

About 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]but-3-enenitrile

4-[3,5-difluoro-4-(hydroxymethyl)phenyl]but-3-enenitrile (PubChem CID 170800010) has the molecular formula C11H9F2NO and a molecular weight of 209.19 g/mol. Its IUPAC name is 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]but-3-enenitrile.

Molecular Properties

Compound Name4-[3,5-difluoro-4-(hydroxymethyl)phenyl]but-3-enenitrile
PubChem CID170800010
Molecular FormulaC11H9F2NO
Molecular Weight209.19 g/mol
Exact Mass209.07
IUPAC Name4-[3,5-difluoro-4-(hydroxymethyl)phenyl]but-3-enenitrile
SMILESN#CCC=Cc1cc(F)c(CO)c(F)c1
InChIInChI=1S/C11H9F2NO/c12-10-5-8(3-1-2-4-14)6-11(13)9(10)7-15/h1,3,5-6,15H,2,7H2
InChIKeyPADPROUFJOTFDT-UHFFFAOYSA-N
XLogP2.38
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]but-3-enenitrile?
The IUPAC name of 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]but-3-enenitrile (CID 170800010) is 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]but-3-enenitrile.
What is the SMILES notation for 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]but-3-enenitrile?
The canonical SMILES for 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]but-3-enenitrile is N#CCC=Cc1cc(F)c(CO)c(F)c1.
What is the InChIKey of 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]but-3-enenitrile?
The InChIKey is PADPROUFJOTFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO/c12-10-5-8(3-1-2-4-14)6-11(13)9(10)7-15/h1,3,5-6,15H,2,7H2.
What are the key properties of 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]but-3-enenitrile?
4-[3,5-difluoro-4-(hydroxymethyl)phenyl]but-3-enenitrile has a molecular weight of 209.19 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]but-3-enenitrile is sourced from PubChem (CID 170800010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).