4-bromo-1-(2,2-difluoroethoxy)-2-ethynylbenzene

C10H7BrF2O — CID 162788176

IUPAC4-bromo-1-(2,2-difluoroethoxy)-2-ethynylbenzene
SMILESC#Cc1cc(Br)ccc1OCC(F)F
InChIInChI=1S/C10H7BrF2O/c1-2-7-5-8(11)3-4-9(7)14-6-10(12)13/h1,3-5,10H,6H2
InChIKeyBWHUPQWWBDGKIP-UHFFFAOYSA-N
MW261.06 g/mol
LogP3.07
Rot. Bonds3

About 4-bromo-1-(2,2-difluoroethoxy)-2-ethynylbenzene

4-bromo-1-(2,2-difluoroethoxy)-2-ethynylbenzene (PubChem CID 162788176) has the molecular formula C10H7BrF2O and a molecular weight of 261.06 g/mol. Its IUPAC name is 4-bromo-1-(2,2-difluoroethoxy)-2-ethynylbenzene.

Molecular Properties

Compound Name4-bromo-1-(2,2-difluoroethoxy)-2-ethynylbenzene
PubChem CID162788176
Molecular FormulaC10H7BrF2O
Molecular Weight261.06 g/mol
Exact Mass259.96
IUPAC Name4-bromo-1-(2,2-difluoroethoxy)-2-ethynylbenzene
SMILESC#Cc1cc(Br)ccc1OCC(F)F
InChIInChI=1S/C10H7BrF2O/c1-2-7-5-8(11)3-4-9(7)14-6-10(12)13/h1,3-5,10H,6H2
InChIKeyBWHUPQWWBDGKIP-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.06
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-1-(2,2-difluoroethoxy)-2-ethynylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-2-ethynylphenoxy)acetic acid
CID 138686811
2-(2,2-difluoroethoxy)-1-ethynyl-4-methylbenzene
CID 155928767
5-bromo-2-(2,2-difluoroethoxy)benzoic acid
CID 60922935
methyl 2-(4-bromo-2-ethynylphenoxy)acetate
CID 142605224
4-bromo-2-(2,2-difluoroethoxy)benzaldehyde
CID 82006187
5-bromo-2-prop-2-ynoxybenzonitrile
CID 83145923
2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile
CID 107534426
1-bromo-4-(2,2-difluoroethoxy)-2,3-difluorobenzene
CID 138986532
5-bromo-2-(2,2-difluoroethoxy)-4-fluoroaniline
CID 82004312
N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]butan-1-amine
CID 176514391
5-bromo-2-pent-4-ynoxybenzonitrile
CID 112548329
5-bromo-2-(2-fluoroethoxy)benzonitrile
CID 80601674

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-difluoroethoxy)-2-ethynylbenzene?
The IUPAC name of 4-bromo-1-(2,2-difluoroethoxy)-2-ethynylbenzene (CID 162788176) is 4-bromo-1-(2,2-difluoroethoxy)-2-ethynylbenzene.
What is the SMILES notation for 4-bromo-1-(2,2-difluoroethoxy)-2-ethynylbenzene?
The canonical SMILES for 4-bromo-1-(2,2-difluoroethoxy)-2-ethynylbenzene is C#Cc1cc(Br)ccc1OCC(F)F.
What is the InChIKey of 4-bromo-1-(2,2-difluoroethoxy)-2-ethynylbenzene?
The InChIKey is BWHUPQWWBDGKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2O/c1-2-7-5-8(11)3-4-9(7)14-6-10(12)13/h1,3-5,10H,6H2.
What are the key properties of 4-bromo-1-(2,2-difluoroethoxy)-2-ethynylbenzene?
4-bromo-1-(2,2-difluoroethoxy)-2-ethynylbenzene has a molecular weight of 261.06 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-difluoroethoxy)-2-ethynylbenzene is sourced from PubChem (CID 162788176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).