1-ethynyl-2,5-difluoro-4-propoxybenzene

C11H10F2O — CID 176587054

IUPAC1-ethynyl-2,5-difluoro-4-propoxybenzene
SMILESC#Cc1cc(F)c(OCCC)cc1F
InChIInChI=1S/C11H10F2O/c1-3-5-14-11-7-9(12)8(4-2)6-10(11)13/h2,6-7H,3,5H2,1H3
InChIKeyVVNMPIUQDJIQKK-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.73
Rot. Bonds3

About 1-ethynyl-2,5-difluoro-4-propoxybenzene

1-ethynyl-2,5-difluoro-4-propoxybenzene (PubChem CID 176587054) has the molecular formula C11H10F2O and a molecular weight of 196.20 g/mol. Its IUPAC name is 1-ethynyl-2,5-difluoro-4-propoxybenzene.

Molecular Properties

Compound Name1-ethynyl-2,5-difluoro-4-propoxybenzene
PubChem CID176587054
Molecular FormulaC11H10F2O
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name1-ethynyl-2,5-difluoro-4-propoxybenzene
SMILESC#Cc1cc(F)c(OCCC)cc1F
InChIInChI=1S/C11H10F2O/c1-3-5-14-11-7-9(12)8(4-2)6-10(11)13/h2,6-7H,3,5H2,1H3
InChIKeyVVNMPIUQDJIQKK-UHFFFAOYSA-N
XLogP2.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2,5-difluoro-4-propoxyphenyl)methanol
CID 164890870
1-bromo-2,4-difluoro-5-propoxybenzene
CID 125115840
2-fluoro-4-(3-fluoro-4-propoxyphenyl)-1-propoxybenzene
CID 19799924
1,4-diethoxy-2,5-difluorobenzene
CID 58718970
1-bromo-2-chloro-5-fluoro-4-propoxybenzene
CID 163198209
5-fluoro-2-(2-methylpropoxy)-4-propoxyaniline
CID 63593547
ethane;1-fluoro-4-methyl-2-propoxybenzene
CID 162531945
5-fluoro-2-(4-methylpentoxy)-4-propoxyaniline
CID 63591961
ethane;1-ethynyl-2,5-difluoro-4-methylbenzene
CID 143826354
1-fluoro-4-methylsulfanyl-2-propoxybenzene
CID 91657322
5-fluoro-2-propan-2-yloxy-4-propoxyaniline
CID 63593869
2-fluoro-4-methoxy-5-propoxybenzaldehyde
CID 22145775

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2,5-difluoro-4-propoxybenzene?
The IUPAC name of 1-ethynyl-2,5-difluoro-4-propoxybenzene (CID 176587054) is 1-ethynyl-2,5-difluoro-4-propoxybenzene.
What is the SMILES notation for 1-ethynyl-2,5-difluoro-4-propoxybenzene?
The canonical SMILES for 1-ethynyl-2,5-difluoro-4-propoxybenzene is C#Cc1cc(F)c(OCCC)cc1F.
What is the InChIKey of 1-ethynyl-2,5-difluoro-4-propoxybenzene?
The InChIKey is VVNMPIUQDJIQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O/c1-3-5-14-11-7-9(12)8(4-2)6-10(11)13/h2,6-7H,3,5H2,1H3.
What are the key properties of 1-ethynyl-2,5-difluoro-4-propoxybenzene?
1-ethynyl-2,5-difluoro-4-propoxybenzene has a molecular weight of 196.20 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2,5-difluoro-4-propoxybenzene is sourced from PubChem (CID 176587054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).