4-(1,1-difluorobut-3-enyl)-2-methoxy-1-methylbenzene

C12H14F2O — CID 162555196

IUPAC4-(1,1-difluorobut-3-enyl)-2-methoxy-1-methylbenzene
SMILESC=CCC(F)(F)c1ccc(C)c(OC)c1
InChIInChI=1S/C12H14F2O/c1-4-7-12(13,14)10-6-5-9(2)11(8-10)15-3/h4-6,8H,1,7H2,2-3H3
InChIKeyKBFPVMCOORVIOS-UHFFFAOYSA-N
MW212.24 g/mol
LogP3.67
Rot. Bonds4

About 4-(1,1-difluorobut-3-enyl)-2-methoxy-1-methylbenzene

4-(1,1-difluorobut-3-enyl)-2-methoxy-1-methylbenzene (PubChem CID 162555196) has the molecular formula C12H14F2O and a molecular weight of 212.24 g/mol. Its IUPAC name is 4-(1,1-difluorobut-3-enyl)-2-methoxy-1-methylbenzene.

Molecular Properties

Compound Name4-(1,1-difluorobut-3-enyl)-2-methoxy-1-methylbenzene
PubChem CID162555196
Molecular FormulaC12H14F2O
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name4-(1,1-difluorobut-3-enyl)-2-methoxy-1-methylbenzene
SMILESC=CCC(F)(F)c1ccc(C)c(OC)c1
InChIInChI=1S/C12H14F2O/c1-4-7-12(13,14)10-6-5-9(2)11(8-10)15-3/h4-6,8H,1,7H2,2-3H3
InChIKeyKBFPVMCOORVIOS-UHFFFAOYSA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(1,1-difluorobut-3-enyl)-2-methoxy-1-methylbenzene 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

N-[2-[[2,2-difluoro-2-(3-methoxy-4-methylphenyl)ethyl]amino]-2-oxoethyl]-N-methylprop-2-enamide
CID 166416014
3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropanal
CID 142387180
3,3-difluoro-3-[3-methoxy-4-(4-methylphenyl)phenyl]propanal
CID 142387203
ethane;2-methoxy-1-methyl-4-prop-2-enylbenzene
CID 142811862
ethane;2-(3-methoxy-4-methylphenyl)propan-2-ol
CID 145081687
5-(1,1-difluorobut-3-enyl)-2-methylpyridine
CID 162593341
4-(4-fluorophenyl)-2-methoxy-1-methylbenzene
CID 46313029
2-methoxy-1-methyl-4-[3-(trifluoromethyl)phenyl]benzene
CID 134627143
4-(1,1-diphenylbut-3-enyl)-1,2-dimethylbenzene
CID 71583153
(1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride
CID 171225026
(1R)-4,4,4-trifluoro-1-(3-methoxy-4-methylphenyl)butan-1-amine
CID 171205463
3-(3,4-dimethoxyphenyl)-3,3-difluoropropanenitrile
CID 116840688

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluorobut-3-enyl)-2-methoxy-1-methylbenzene?
The IUPAC name of 4-(1,1-difluorobut-3-enyl)-2-methoxy-1-methylbenzene (CID 162555196) is 4-(1,1-difluorobut-3-enyl)-2-methoxy-1-methylbenzene.
What is the SMILES notation for 4-(1,1-difluorobut-3-enyl)-2-methoxy-1-methylbenzene?
The canonical SMILES for 4-(1,1-difluorobut-3-enyl)-2-methoxy-1-methylbenzene is C=CCC(F)(F)c1ccc(C)c(OC)c1.
What is the InChIKey of 4-(1,1-difluorobut-3-enyl)-2-methoxy-1-methylbenzene?
The InChIKey is KBFPVMCOORVIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O/c1-4-7-12(13,14)10-6-5-9(2)11(8-10)15-3/h4-6,8H,1,7H2,2-3H3.
What are the key properties of 4-(1,1-difluorobut-3-enyl)-2-methoxy-1-methylbenzene?
4-(1,1-difluorobut-3-enyl)-2-methoxy-1-methylbenzene has a molecular weight of 212.24 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluorobut-3-enyl)-2-methoxy-1-methylbenzene is sourced from PubChem (CID 162555196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).