4-[2,2-dichloro-3-(diethoxymethyl)cyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene

C15H16Cl2F4O2 — CID 146597757

IUPAC4-[2,2-dichloro-3-(diethoxymethyl)cyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene
SMILESCCOC(OCC)C1C(c2ccc(F)c(C(F)(F)F)c2)C1(Cl)Cl
InChIInChI=1S/C15H16Cl2F4O2/c1-3-22-13(23-4-2)12-11(14(12,16)17)8-5-6-10(18)9(7-8)15(19,20)21/h5-7,11-13H,3-4H2,1-2H3
InChIKeyBCXOWTDAYJTHBX-UHFFFAOYSA-N
MW375.19 g/mol
LogP5.13
Rot. Bonds6

About 4-[2,2-dichloro-3-(diethoxymethyl)cyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene

4-[2,2-dichloro-3-(diethoxymethyl)cyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene (PubChem CID 146597757) has the molecular formula C15H16Cl2F4O2 and a molecular weight of 375.19 g/mol. Its IUPAC name is 4-[2,2-dichloro-3-(diethoxymethyl)cyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-[2,2-dichloro-3-(diethoxymethyl)cyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene
PubChem CID146597757
Molecular FormulaC15H16Cl2F4O2
Molecular Weight375.19 g/mol
Exact Mass374.05
IUPAC Name4-[2,2-dichloro-3-(diethoxymethyl)cyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene
SMILESCCOC(OCC)C1C(c2ccc(F)c(C(F)(F)F)c2)C1(Cl)Cl
InChIInChI=1S/C15H16Cl2F4O2/c1-3-22-13(23-4-2)12-11(14(12,16)17)8-5-6-10(18)9(7-8)15(19,20)21/h5-7,11-13H,3-4H2,1-2H3
InChIKeyBCXOWTDAYJTHBX-UHFFFAOYSA-N
XLogP5.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.19
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dichloro-3-(diethoxymethyl)cyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene?
The IUPAC name of 4-[2,2-dichloro-3-(diethoxymethyl)cyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene (CID 146597757) is 4-[2,2-dichloro-3-(diethoxymethyl)cyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-[2,2-dichloro-3-(diethoxymethyl)cyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-[2,2-dichloro-3-(diethoxymethyl)cyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene is CCOC(OCC)C1C(c2ccc(F)c(C(F)(F)F)c2)C1(Cl)Cl.
What is the InChIKey of 4-[2,2-dichloro-3-(diethoxymethyl)cyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene?
The InChIKey is BCXOWTDAYJTHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2F4O2/c1-3-22-13(23-4-2)12-11(14(12,16)17)8-5-6-10(18)9(7-8)15(19,20)21/h5-7,11-13H,3-4H2,1-2H3.
What are the key properties of 4-[2,2-dichloro-3-(diethoxymethyl)cyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene?
4-[2,2-dichloro-3-(diethoxymethyl)cyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene has a molecular weight of 375.19 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dichloro-3-(diethoxymethyl)cyclopropyl]-1-fluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 146597757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).