1-[chloro-[2-(fluoromethyl)phenyl]-prop-2-enoxymethyl]-2,3-difluorobenzene

C17H14ClF3O — CID 166706697

IUPAC1-[chloro-[2-(fluoromethyl)phenyl]-prop-2-enoxymethyl]-2,3-difluorobenzene
SMILESC=CCOC(Cl)(c1ccccc1CF)c1cccc(F)c1F
InChIInChI=1S/C17H14ClF3O/c1-2-10-22-17(18,13-7-4-3-6-12(13)11-19)14-8-5-9-15(20)16(14)21/h2-9H,1,10-11H2
InChIKeySAFQWHGLCMSUKK-UHFFFAOYSA-N
MW326.75 g/mol
LogP5.08
Rot. Bonds6

About 1-[chloro-[2-(fluoromethyl)phenyl]-prop-2-enoxymethyl]-2,3-difluorobenzene

1-[chloro-[2-(fluoromethyl)phenyl]-prop-2-enoxymethyl]-2,3-difluorobenzene (PubChem CID 166706697) has the molecular formula C17H14ClF3O and a molecular weight of 326.75 g/mol. Its IUPAC name is 1-[chloro-[2-(fluoromethyl)phenyl]-prop-2-enoxymethyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[chloro-[2-(fluoromethyl)phenyl]-prop-2-enoxymethyl]-2,3-difluorobenzene
PubChem CID166706697
Molecular FormulaC17H14ClF3O
Molecular Weight326.75 g/mol
Exact Mass326.07
IUPAC Name1-[chloro-[2-(fluoromethyl)phenyl]-prop-2-enoxymethyl]-2,3-difluorobenzene
SMILESC=CCOC(Cl)(c1ccccc1CF)c1cccc(F)c1F
InChIInChI=1S/C17H14ClF3O/c1-2-10-22-17(18,13-7-4-3-6-12(13)11-19)14-8-5-9-15(20)16(14)21/h2-9H,1,10-11H2
InChIKeySAFQWHGLCMSUKK-UHFFFAOYSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.75
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[chloro-[2-(fluoromethyl)phenyl]-prop-2-enoxymethyl]-2,3-difluorobenzene 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

1,2-difluoro-3-(1,1,2-trichloroethyl)benzene
CID 174854875
azane;1-fluoro-2-(fluoromethyl)benzene
CID 174977857
ethane;bis(1-(fluoromethyl)-2-(trifluoromethyl)benzene)
CID 145008249
2,3-difluoro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 61075903
CID 174939744
CID 174939744
2-[dichloro(phenyl)methyl]-1-fluoro-3-prop-2-enoxybenzene
CID 166706698
1-[bromo(difluoro)methyl]-2,3-difluorobenzene
CID 68872760
1-prop-2-enoxy-2-[2-(2-prop-2-enoxyphenyl)propan-2-yl]benzene
CID 121396887
1-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-2,3-difluorobenzene
CID 79446871
2-(2,3-difluorophenyl)-2,2-difluoroacetaldehyde
CID 105445622
1-(2,3-difluorophenyl)-2-(2-fluorophenyl)butan-2-ol
CID 115996284
[2-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]methanamine
CID 46313291

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-[2-(fluoromethyl)phenyl]-prop-2-enoxymethyl]-2,3-difluorobenzene?
The IUPAC name of 1-[chloro-[2-(fluoromethyl)phenyl]-prop-2-enoxymethyl]-2,3-difluorobenzene (CID 166706697) is 1-[chloro-[2-(fluoromethyl)phenyl]-prop-2-enoxymethyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[chloro-[2-(fluoromethyl)phenyl]-prop-2-enoxymethyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[chloro-[2-(fluoromethyl)phenyl]-prop-2-enoxymethyl]-2,3-difluorobenzene is C=CCOC(Cl)(c1ccccc1CF)c1cccc(F)c1F.
What is the InChIKey of 1-[chloro-[2-(fluoromethyl)phenyl]-prop-2-enoxymethyl]-2,3-difluorobenzene?
The InChIKey is SAFQWHGLCMSUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3O/c1-2-10-22-17(18,13-7-4-3-6-12(13)11-19)14-8-5-9-15(20)16(14)21/h2-9H,1,10-11H2.
What are the key properties of 1-[chloro-[2-(fluoromethyl)phenyl]-prop-2-enoxymethyl]-2,3-difluorobenzene?
1-[chloro-[2-(fluoromethyl)phenyl]-prop-2-enoxymethyl]-2,3-difluorobenzene has a molecular weight of 326.75 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-[2-(fluoromethyl)phenyl]-prop-2-enoxymethyl]-2,3-difluorobenzene is sourced from PubChem (CID 166706697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).