1-(3,3-difluoropropoxy)-3-ethynylbenzene

C11H10F2O — CID 86627697

IUPAC1-(3,3-difluoropropoxy)-3-ethynylbenzene
SMILESC#Cc1cccc(OCCC(F)F)c1
InChIInChI=1S/C11H10F2O/c1-2-9-4-3-5-10(8-9)14-7-6-11(12)13/h1,3-5,8,11H,6-7H2
InChIKeyCSEIWZRBXZWVGR-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.70
Rot. Bonds4

About 1-(3,3-difluoropropoxy)-3-ethynylbenzene

1-(3,3-difluoropropoxy)-3-ethynylbenzene (PubChem CID 86627697) has the molecular formula C11H10F2O and a molecular weight of 196.20 g/mol. Its IUPAC name is 1-(3,3-difluoropropoxy)-3-ethynylbenzene.

Molecular Properties

Compound Name1-(3,3-difluoropropoxy)-3-ethynylbenzene
PubChem CID86627697
Molecular FormulaC11H10F2O
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name1-(3,3-difluoropropoxy)-3-ethynylbenzene
SMILESC#Cc1cccc(OCCC(F)F)c1
InChIInChI=1S/C11H10F2O/c1-2-9-4-3-5-10(8-9)14-7-6-11(12)13/h1,3-5,8,11H,6-7H2
InChIKeyCSEIWZRBXZWVGR-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
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

1-ethoxy-3-ethynylbenzene
CID 53434126
3-(3,3-difluoropropoxy)benzaldehyde
CID 83854624
1-ethynyl-3-(3-ethynylphenoxy)benzene
CID 22494552
1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene
CID 91757458
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715
bicyclo[3.1.0]hexa-1(6),2,4-triene;1-ethynyl-3-prop-2-enoxybenzene
CID 87681709
3-[3-(3,3-difluoropropoxy)phenyl]pyrrolidine
CID 84702599
2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione
CID 155919873
N'-(3-ethynylphenyl)-N-[3-(2-fluoroethoxy)phenyl]oxamide
CID 99584902
(3-ethynylphenyl) carbonofluoridate
CID 145368257
methyl 2-(3-ethynylphenoxy)butanoate
CID 87249352
3-(3-fluorobutoxy)phenol
CID 84659596

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoropropoxy)-3-ethynylbenzene?
The IUPAC name of 1-(3,3-difluoropropoxy)-3-ethynylbenzene (CID 86627697) is 1-(3,3-difluoropropoxy)-3-ethynylbenzene.
What is the SMILES notation for 1-(3,3-difluoropropoxy)-3-ethynylbenzene?
The canonical SMILES for 1-(3,3-difluoropropoxy)-3-ethynylbenzene is C#Cc1cccc(OCCC(F)F)c1.
What is the InChIKey of 1-(3,3-difluoropropoxy)-3-ethynylbenzene?
The InChIKey is CSEIWZRBXZWVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O/c1-2-9-4-3-5-10(8-9)14-7-6-11(12)13/h1,3-5,8,11H,6-7H2.
What are the key properties of 1-(3,3-difluoropropoxy)-3-ethynylbenzene?
1-(3,3-difluoropropoxy)-3-ethynylbenzene has a molecular weight of 196.20 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoropropoxy)-3-ethynylbenzene is sourced from PubChem (CID 86627697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).