2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene

C16H11ClF2O — CID 60802239

IUPAC2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene
SMILESFc1ccc(COc2ccc(F)cc2C#CCCl)cc1
InChIInChI=1S/C16H11ClF2O/c17-9-1-2-13-10-15(19)7-8-16(13)20-11-12-3-5-14(18)6-4-12/h3-8,10H,9,11H2
InChIKeyQKZKEKHZHKNWMH-UHFFFAOYSA-N
MW292.71 g/mol
LogP4.13
Rot. Bonds3

About 2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene

2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene (PubChem CID 60802239) has the molecular formula C16H11ClF2O and a molecular weight of 292.71 g/mol. Its IUPAC name is 2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene.

Molecular Properties

Compound Name2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene
PubChem CID60802239
Molecular FormulaC16H11ClF2O
Molecular Weight292.71 g/mol
Exact Mass292.05
IUPAC Name2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene
SMILESFc1ccc(COc2ccc(F)cc2C#CCCl)cc1
InChIInChI=1S/C16H11ClF2O/c17-9-1-2-13-10-15(19)7-8-16(13)20-11-12-3-5-14(18)6-4-12/h3-8,10H,9,11H2
InChIKeyQKZKEKHZHKNWMH-UHFFFAOYSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.71
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyridine
CID 60801715
3-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyridine
CID 54923377
2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine
CID 62699587
2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(2-fluorophenyl)methoxy]benzene
CID 60801386
2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene
CID 60801214
1-chloro-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene
CID 63418212
2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene
CID 60799542
3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801672
3-[5-fluoro-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 60801675
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 60801205
3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
CID 107885336
3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 107885421

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene?
The IUPAC name of 2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene (CID 60802239) is 2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene.
What is the SMILES notation for 2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene?
The canonical SMILES for 2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene is Fc1ccc(COc2ccc(F)cc2C#CCCl)cc1.
What is the InChIKey of 2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene?
The InChIKey is QKZKEKHZHKNWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2O/c17-9-1-2-13-10-15(19)7-8-16(13)20-11-12-3-5-14(18)6-4-12/h3-8,10H,9,11H2.
What are the key properties of 2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene?
2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene has a molecular weight of 292.71 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene is sourced from PubChem (CID 60802239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).