2-[3-fluoro-4-[(E)-prop-1-enyl]phenyl]pyrimidine

C13H11FN2 — CID 22735177

IUPAC2-[3-fluoro-4-[(E)-prop-1-enyl]phenyl]pyrimidine
SMILESC/C=C/c1ccc(-c2ncccn2)cc1F
InChIInChI=1S/C13H11FN2/c1-2-4-10-5-6-11(9-12(10)14)13-15-7-3-8-16-13/h2-9H,1H3/b4-2+
InChIKeyDTJYFMDCDPLUMP-DUXPYHPUSA-N
MW214.24 g/mol
LogP3.32
Rot. Bonds2

About 2-[3-fluoro-4-[(E)-prop-1-enyl]phenyl]pyrimidine

2-[3-fluoro-4-[(E)-prop-1-enyl]phenyl]pyrimidine (PubChem CID 22735177) has the molecular formula C13H11FN2 and a molecular weight of 214.24 g/mol. Its IUPAC name is 2-[3-fluoro-4-[(E)-prop-1-enyl]phenyl]pyrimidine.

Molecular Properties

Compound Name2-[3-fluoro-4-[(E)-prop-1-enyl]phenyl]pyrimidine
PubChem CID22735177
Molecular FormulaC13H11FN2
Molecular Weight214.24 g/mol
Exact Mass214.09
IUPAC Name2-[3-fluoro-4-[(E)-prop-1-enyl]phenyl]pyrimidine
SMILESC/C=C/c1ccc(-c2ncccn2)cc1F
InChIInChI=1S/C13H11FN2/c1-2-4-10-5-6-11(9-12(10)14)13-15-7-3-8-16-13/h2-9H,1H3/b4-2+
InChIKeyDTJYFMDCDPLUMP-DUXPYHPUSA-N
XLogP3.32
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[(E)-prop-1-enyl]phenyl]pyrimidine?
The IUPAC name of 2-[3-fluoro-4-[(E)-prop-1-enyl]phenyl]pyrimidine (CID 22735177) is 2-[3-fluoro-4-[(E)-prop-1-enyl]phenyl]pyrimidine.
What is the SMILES notation for 2-[3-fluoro-4-[(E)-prop-1-enyl]phenyl]pyrimidine?
The canonical SMILES for 2-[3-fluoro-4-[(E)-prop-1-enyl]phenyl]pyrimidine is C/C=C/c1ccc(-c2ncccn2)cc1F.
What is the InChIKey of 2-[3-fluoro-4-[(E)-prop-1-enyl]phenyl]pyrimidine?
The InChIKey is DTJYFMDCDPLUMP-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H11FN2/c1-2-4-10-5-6-11(9-12(10)14)13-15-7-3-8-16-13/h2-9H,1H3/b4-2+.
What are the key properties of 2-[3-fluoro-4-[(E)-prop-1-enyl]phenyl]pyrimidine?
2-[3-fluoro-4-[(E)-prop-1-enyl]phenyl]pyrimidine has a molecular weight of 214.24 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[(E)-prop-1-enyl]phenyl]pyrimidine is sourced from PubChem (CID 22735177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).