5-ethynyl-1,3-difluoro-2-pentoxybenzene

C13H14F2O — CID 176587075

IUPAC5-ethynyl-1,3-difluoro-2-pentoxybenzene
SMILESC#Cc1cc(F)c(OCCCCC)c(F)c1
InChIInChI=1S/C13H14F2O/c1-3-5-6-7-16-13-11(14)8-10(4-2)9-12(13)15/h2,8-9H,3,5-7H2,1H3
InChIKeyBFZUWAJFWQWKOT-UHFFFAOYSA-N
MW224.25 g/mol
LogP3.52
Rot. Bonds5

About 5-ethynyl-1,3-difluoro-2-pentoxybenzene

5-ethynyl-1,3-difluoro-2-pentoxybenzene (PubChem CID 176587075) has the molecular formula C13H14F2O and a molecular weight of 224.25 g/mol. Its IUPAC name is 5-ethynyl-1,3-difluoro-2-pentoxybenzene.

Molecular Properties

Compound Name5-ethynyl-1,3-difluoro-2-pentoxybenzene
PubChem CID176587075
Molecular FormulaC13H14F2O
Molecular Weight224.25 g/mol
Exact Mass224.10
IUPAC Name5-ethynyl-1,3-difluoro-2-pentoxybenzene
SMILESC#Cc1cc(F)c(OCCCCC)c(F)c1
InChIInChI=1S/C13H14F2O/c1-3-5-6-7-16-13-11(14)8-10(4-2)9-12(13)15/h2,8-9H,3,5-7H2,1H3
InChIKeyBFZUWAJFWQWKOT-UHFFFAOYSA-N
XLogP3.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 53.52
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

5-ethynyl-1,2,3-trihexoxybenzene
CID 132509384
1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
CID 101373438
1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene
CID 102036487
3,5-difluoro-4-hexoxybenzenethiol
CID 91657934
5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene
CID 79887890
5-(bromomethyl)-2-decoxy-1,3-difluorobenzene
CID 79881356
1-(3,5-difluoro-4-pentoxyphenyl)ethanone
CID 91657642
1,3-difluoro-2-octoxy-5-phenylbenzene
CID 15176798
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
4-but-3-ynoxy-3,5-difluorobenzonitrile
CID 106794959
3,5-difluoro-2-pentoxybenzenethiol
CID 91655651
N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine
CID 79892240

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1,3-difluoro-2-pentoxybenzene?
The IUPAC name of 5-ethynyl-1,3-difluoro-2-pentoxybenzene (CID 176587075) is 5-ethynyl-1,3-difluoro-2-pentoxybenzene.
What is the SMILES notation for 5-ethynyl-1,3-difluoro-2-pentoxybenzene?
The canonical SMILES for 5-ethynyl-1,3-difluoro-2-pentoxybenzene is C#Cc1cc(F)c(OCCCCC)c(F)c1.
What is the InChIKey of 5-ethynyl-1,3-difluoro-2-pentoxybenzene?
The InChIKey is BFZUWAJFWQWKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O/c1-3-5-6-7-16-13-11(14)8-10(4-2)9-12(13)15/h2,8-9H,3,5-7H2,1H3.
What are the key properties of 5-ethynyl-1,3-difluoro-2-pentoxybenzene?
5-ethynyl-1,3-difluoro-2-pentoxybenzene has a molecular weight of 224.25 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1,3-difluoro-2-pentoxybenzene is sourced from PubChem (CID 176587075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).