1,2-difluoro-3-pent-4-ynoxybenzene

C11H10F2O — CID 115871030

IUPAC1,2-difluoro-3-pent-4-ynoxybenzene
SMILESC#CCCCOc1cccc(F)c1F
InChIInChI=1S/C11H10F2O/c1-2-3-4-8-14-10-7-5-6-9(12)11(10)13/h1,5-7H,3-4,8H2
InChIKeyARZDGRLDQIPIEF-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.76
Rot. Bonds4

About 1,2-difluoro-3-pent-4-ynoxybenzene

1,2-difluoro-3-pent-4-ynoxybenzene (PubChem CID 115871030) has the molecular formula C11H10F2O and a molecular weight of 196.20 g/mol. Its IUPAC name is 1,2-difluoro-3-pent-4-ynoxybenzene.

Molecular Properties

Compound Name1,2-difluoro-3-pent-4-ynoxybenzene
PubChem CID115871030
Molecular FormulaC11H10F2O
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name1,2-difluoro-3-pent-4-ynoxybenzene
SMILESC#CCCCOc1cccc(F)c1F
InChIInChI=1S/C11H10F2O/c1-2-3-4-8-14-10-7-5-6-9(12)11(10)13/h1,5-7H,3-4,8H2
InChIKeyARZDGRLDQIPIEF-UHFFFAOYSA-N
XLogP2.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-fluoro-3-pent-4-ynoxyphenyl)methanamine
CID 58104319
1-[7-(2,3-difluorophenoxy)heptoxy]-2,3-difluorobenzene
CID 71446254
3-(2,3-difluorophenoxy)propan-1-ol
CID 63037951
1-but-3-ynoxy-2-fluoro-3-methylbenzene
CID 103988403
2-(2,3-difluorophenoxy)ethanamine
CID 63036211
4-(2,3-difluorophenoxy)butoxyphosphane
CID 59036591
1-dodecoxy-2,3-difluorobenzene
CID 15854521
5-bromo-1,2-difluoro-3-pent-4-ynoxybenzene
CID 107098739
2-but-3-ynoxy-6-fluorobenzonitrile
CID 63656850
2-(18F)fluoro-3-hex-5-ynoxypyridine
CID 25194435
1,2-difluoro-3-(2-methylsulfanylethoxy)benzene
CID 103907571
5-(2,3-difluorophenoxy)pentan-2-ol
CID 63036089

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-pent-4-ynoxybenzene?
The IUPAC name of 1,2-difluoro-3-pent-4-ynoxybenzene (CID 115871030) is 1,2-difluoro-3-pent-4-ynoxybenzene.
What is the SMILES notation for 1,2-difluoro-3-pent-4-ynoxybenzene?
The canonical SMILES for 1,2-difluoro-3-pent-4-ynoxybenzene is C#CCCCOc1cccc(F)c1F.
What is the InChIKey of 1,2-difluoro-3-pent-4-ynoxybenzene?
The InChIKey is ARZDGRLDQIPIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O/c1-2-3-4-8-14-10-7-5-6-9(12)11(10)13/h1,5-7H,3-4,8H2.
What are the key properties of 1,2-difluoro-3-pent-4-ynoxybenzene?
1,2-difluoro-3-pent-4-ynoxybenzene has a molecular weight of 196.20 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-pent-4-ynoxybenzene is sourced from PubChem (CID 115871030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).