2-[dichloro(phenyl)methyl]-1-fluoro-3-prop-2-enoxybenzene

C16H13Cl2FO — CID 166706698

IUPAC2-[dichloro(phenyl)methyl]-1-fluoro-3-prop-2-enoxybenzene
SMILESC=CCOc1cccc(F)c1C(Cl)(Cl)c1ccccc1
InChIInChI=1S/C16H13Cl2FO/c1-2-11-20-14-10-6-9-13(19)15(14)16(17,18)12-7-4-3-5-8-12/h2-10H,1,11H2
InChIKeyBWPJPWAYOBYAAL-UHFFFAOYSA-N
MW311.18 g/mol
LogP5.07
Rot. Bonds5

About 2-[dichloro(phenyl)methyl]-1-fluoro-3-prop-2-enoxybenzene

2-[dichloro(phenyl)methyl]-1-fluoro-3-prop-2-enoxybenzene (PubChem CID 166706698) has the molecular formula C16H13Cl2FO and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-[dichloro(phenyl)methyl]-1-fluoro-3-prop-2-enoxybenzene.

Molecular Properties

Compound Name2-[dichloro(phenyl)methyl]-1-fluoro-3-prop-2-enoxybenzene
PubChem CID166706698
Molecular FormulaC16H13Cl2FO
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name2-[dichloro(phenyl)methyl]-1-fluoro-3-prop-2-enoxybenzene
SMILESC=CCOc1cccc(F)c1C(Cl)(Cl)c1ccccc1
InChIInChI=1S/C16H13Cl2FO/c1-2-11-20-14-10-6-9-13(19)15(14)16(17,18)12-7-4-3-5-8-12/h2-10H,1,11H2
InChIKeyBWPJPWAYOBYAAL-UHFFFAOYSA-N
XLogP5.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.18
LogP ≤ 55.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[dichloro(phenyl)methyl]-1-fluoro-3-prop-2-enoxybenzene?
The IUPAC name of 2-[dichloro(phenyl)methyl]-1-fluoro-3-prop-2-enoxybenzene (CID 166706698) is 2-[dichloro(phenyl)methyl]-1-fluoro-3-prop-2-enoxybenzene.
What is the SMILES notation for 2-[dichloro(phenyl)methyl]-1-fluoro-3-prop-2-enoxybenzene?
The canonical SMILES for 2-[dichloro(phenyl)methyl]-1-fluoro-3-prop-2-enoxybenzene is C=CCOc1cccc(F)c1C(Cl)(Cl)c1ccccc1.
What is the InChIKey of 2-[dichloro(phenyl)methyl]-1-fluoro-3-prop-2-enoxybenzene?
The InChIKey is BWPJPWAYOBYAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FO/c1-2-11-20-14-10-6-9-13(19)15(14)16(17,18)12-7-4-3-5-8-12/h2-10H,1,11H2.
What are the key properties of 2-[dichloro(phenyl)methyl]-1-fluoro-3-prop-2-enoxybenzene?
2-[dichloro(phenyl)methyl]-1-fluoro-3-prop-2-enoxybenzene has a molecular weight of 311.18 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dichloro(phenyl)methyl]-1-fluoro-3-prop-2-enoxybenzene is sourced from PubChem (CID 166706698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).