2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine

C14H10ClFN2O — CID 62699587

IUPAC2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine
SMILESFc1ccc(OCc2ncccn2)c(C#CCCl)c1
InChIInChI=1S/C14H10ClFN2O/c15-6-1-3-11-9-12(16)4-5-13(11)19-10-14-17-7-2-8-18-14/h2,4-5,7-9H,6,10H2
InChIKeyYWMMIEOPIQCUHG-UHFFFAOYSA-N
MW276.70 g/mol
LogP2.79
Rot. Bonds3

About 2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine

2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine (PubChem CID 62699587) has the molecular formula C14H10ClFN2O and a molecular weight of 276.70 g/mol. Its IUPAC name is 2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine.

Molecular Properties

Compound Name2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine
PubChem CID62699587
Molecular FormulaC14H10ClFN2O
Molecular Weight276.70 g/mol
Exact Mass276.05
IUPAC Name2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine
SMILESFc1ccc(OCc2ncccn2)c(C#CCCl)c1
InChIInChI=1S/C14H10ClFN2O/c15-6-1-3-11-9-12(16)4-5-13(11)19-10-14-17-7-2-8-18-14/h2,4-5,7-9H,6,10H2
InChIKeyYWMMIEOPIQCUHG-UHFFFAOYSA-N
XLogP2.79
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(2-fluorophenyl)methoxy]benzene
CID 60801386
4-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyridine
CID 60801715
2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 60802239
3-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyridine
CID 54923377
1-chloro-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene
CID 63418212
2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene
CID 60801214
2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene
CID 60799542
2-[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]-N,N-diethylethanamine
CID 54923375
2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene
CID 114932781
3-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 55108396
5-fluoro-2-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride
CID 82910104
3-[5-fluoro-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 60801675

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine?
The IUPAC name of 2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine (CID 62699587) is 2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine.
What is the SMILES notation for 2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine?
The canonical SMILES for 2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine is Fc1ccc(OCc2ncccn2)c(C#CCCl)c1.
What is the InChIKey of 2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine?
The InChIKey is YWMMIEOPIQCUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O/c15-6-1-3-11-9-12(16)4-5-13(11)19-10-14-17-7-2-8-18-14/h2,4-5,7-9H,6,10H2.
What are the key properties of 2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine?
2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine has a molecular weight of 276.70 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine is sourced from PubChem (CID 62699587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).