4-[5-(4,4-difluorobut-3-enyl)pyrimidin-2-yl]-2-fluorobenzonitrile

C15H10F3N3 — CID 162548324

IUPAC4-[5-(4,4-difluorobut-3-enyl)pyrimidin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2ncc(CCC=C(F)F)cn2)cc1F
InChIInChI=1S/C15H10F3N3/c16-13-6-11(4-5-12(13)7-19)15-20-8-10(9-21-15)2-1-3-14(17)18/h3-6,8-9H,1-2H2
InChIKeyJMFORCDIDFNLCR-UHFFFAOYSA-N
MW289.26 g/mol
LogP3.87
Rot. Bonds4

About 4-[5-(4,4-difluorobut-3-enyl)pyrimidin-2-yl]-2-fluorobenzonitrile

4-[5-(4,4-difluorobut-3-enyl)pyrimidin-2-yl]-2-fluorobenzonitrile (PubChem CID 162548324) has the molecular formula C15H10F3N3 and a molecular weight of 289.26 g/mol. Its IUPAC name is 4-[5-(4,4-difluorobut-3-enyl)pyrimidin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(4,4-difluorobut-3-enyl)pyrimidin-2-yl]-2-fluorobenzonitrile
PubChem CID162548324
Molecular FormulaC15H10F3N3
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name4-[5-(4,4-difluorobut-3-enyl)pyrimidin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2ncc(CCC=C(F)F)cn2)cc1F
InChIInChI=1S/C15H10F3N3/c16-13-6-11(4-5-12(13)7-19)15-20-8-10(9-21-15)2-1-3-14(17)18/h3-6,8-9H,1-2H2
InChIKeyJMFORCDIDFNLCR-UHFFFAOYSA-N
XLogP3.87
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(4,4-difluorobut-3-enyl)-2-fluorophenyl]-2-fluorobenzonitrile
CID 21138578
(4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate
CID 54481168
(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
CID 145124635
5-but-3-enyl-2-(3,4-difluorophenyl)pyrimidine
CID 19380417
2-fluoro-4-[4-[(Z)-4-fluorobut-3-enyl]phenyl]benzonitrile
CID 59077359
3-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2,6-difluorophenyl]prop-2-ynenitrile
CID 21138538
2-(4-ethynyl-3-fluorophenyl)-5-pentylpyrimidine
CID 129037341
5-but-3-enyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139856840
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine
CID 139858561
2-fluoro-4-[5-(hydroxymethyl)-3-pyridinyl]benzonitrile
CID 135293591
4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile
CID 21288785
4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile
CID 168820275

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4,4-difluorobut-3-enyl)pyrimidin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(4,4-difluorobut-3-enyl)pyrimidin-2-yl]-2-fluorobenzonitrile (CID 162548324) is 4-[5-(4,4-difluorobut-3-enyl)pyrimidin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(4,4-difluorobut-3-enyl)pyrimidin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(4,4-difluorobut-3-enyl)pyrimidin-2-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2ncc(CCC=C(F)F)cn2)cc1F.
What is the InChIKey of 4-[5-(4,4-difluorobut-3-enyl)pyrimidin-2-yl]-2-fluorobenzonitrile?
The InChIKey is JMFORCDIDFNLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3/c16-13-6-11(4-5-12(13)7-19)15-20-8-10(9-21-15)2-1-3-14(17)18/h3-6,8-9H,1-2H2.
What are the key properties of 4-[5-(4,4-difluorobut-3-enyl)pyrimidin-2-yl]-2-fluorobenzonitrile?
4-[5-(4,4-difluorobut-3-enyl)pyrimidin-2-yl]-2-fluorobenzonitrile has a molecular weight of 289.26 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,4-difluorobut-3-enyl)pyrimidin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 162548324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).