2,2-difluorobut-3-enoxymethylbenzene

C11H12F2O — CID 170548757

IUPAC2,2-difluorobut-3-enoxymethylbenzene
SMILESC=CC(F)(F)COCc1ccccc1
InChIInChI=1S/C11H12F2O/c1-2-11(12,13)9-14-8-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChIKeyCURRNHNRILDUJQ-UHFFFAOYSA-N
MW198.21 g/mol
LogP3.02
Rot. Bonds5

About 2,2-difluorobut-3-enoxymethylbenzene

2,2-difluorobut-3-enoxymethylbenzene (PubChem CID 170548757) has the molecular formula C11H12F2O and a molecular weight of 198.21 g/mol. Its IUPAC name is 2,2-difluorobut-3-enoxymethylbenzene.

Molecular Properties

Compound Name2,2-difluorobut-3-enoxymethylbenzene
PubChem CID170548757
Molecular FormulaC11H12F2O
Molecular Weight198.21 g/mol
Exact Mass198.09
IUPAC Name2,2-difluorobut-3-enoxymethylbenzene
SMILESC=CC(F)(F)COCc1ccccc1
InChIInChI=1S/C11H12F2O/c1-2-11(12,13)9-14-8-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChIKeyCURRNHNRILDUJQ-UHFFFAOYSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-difluorobut-3-enoxymethylbenzene 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-fluoro-2-methyl-3-phenylmethoxypropanal
CID 14267601
[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propoxy]methylbenzene
CID 139782867
[2-ethenyl-2,4-diethyl-4-(phenylmethoxymethyl)hex-5-enoxy]methylbenzene
CID 11632573
1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene
CID 101245599
2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
CID 67878922
[1-phenylmethoxy-2-(phenylmethoxymethyl)pent-4-en-2-yl]benzene
CID 176894783
2-(2,2,2-trifluoroethoxy)ethoxymethylbenzene
CID 14221122
2-fluoro-2-methyl-3-phenylmethoxypropan-1-ol
CID 10821802
(3,3-difluoro-2-prop-2-enoxypent-4-enoxy)methylbenzene
CID 10978456
(2R)-2-[(2S)-2-methyl-1-phenylmethoxybut-3-en-2-yl]oxirane
CID 11830926
2-(hydroxymethyl)-2-(phenylmethoxymethyl)propane-1,3-diol
CID 11974408
2-methyl-2-(phenylmethoxymethyl)-N-propan-2-ylbut-3-en-1-amine
CID 102940664

Frequently Asked Questions

What is the IUPAC name of 2,2-difluorobut-3-enoxymethylbenzene?
The IUPAC name of 2,2-difluorobut-3-enoxymethylbenzene (CID 170548757) is 2,2-difluorobut-3-enoxymethylbenzene.
What is the SMILES notation for 2,2-difluorobut-3-enoxymethylbenzene?
The canonical SMILES for 2,2-difluorobut-3-enoxymethylbenzene is C=CC(F)(F)COCc1ccccc1.
What is the InChIKey of 2,2-difluorobut-3-enoxymethylbenzene?
The InChIKey is CURRNHNRILDUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O/c1-2-11(12,13)9-14-8-10-6-4-3-5-7-10/h2-7H,1,8-9H2.
What are the key properties of 2,2-difluorobut-3-enoxymethylbenzene?
2,2-difluorobut-3-enoxymethylbenzene has a molecular weight of 198.21 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluorobut-3-enoxymethylbenzene is sourced from PubChem (CID 170548757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).