1,3-dichloro-5-(1,1,1-trifluoro-2-methoxypent-4-en-2-yl)benzene

C12H11Cl2F3O — CID 90860249

IUPAC1,3-dichloro-5-(1,1,1-trifluoro-2-methoxypent-4-en-2-yl)benzene
SMILESC=CCC(OC)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C12H11Cl2F3O/c1-3-4-11(18-2,12(15,16)17)8-5-9(13)7-10(14)6-8/h3,5-7H,1,4H2,2H3
InChIKeyGBOCOSQJCNUXDC-UHFFFAOYSA-N
MW299.12 g/mol
LogP4.97
Rot. Bonds4

About 1,3-dichloro-5-(1,1,1-trifluoro-2-methoxypent-4-en-2-yl)benzene

1,3-dichloro-5-(1,1,1-trifluoro-2-methoxypent-4-en-2-yl)benzene (PubChem CID 90860249) has the molecular formula C12H11Cl2F3O and a molecular weight of 299.12 g/mol. Its IUPAC name is 1,3-dichloro-5-(1,1,1-trifluoro-2-methoxypent-4-en-2-yl)benzene.

Molecular Properties

Compound Name1,3-dichloro-5-(1,1,1-trifluoro-2-methoxypent-4-en-2-yl)benzene
PubChem CID90860249
Molecular FormulaC12H11Cl2F3O
Molecular Weight299.12 g/mol
Exact Mass298.01
IUPAC Name1,3-dichloro-5-(1,1,1-trifluoro-2-methoxypent-4-en-2-yl)benzene
SMILESC=CCC(OC)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C12H11Cl2F3O/c1-3-4-11(18-2,12(15,16)17)8-5-9(13)7-10(14)6-8/h3,5-7H,1,4H2,2H3
InChIKeyGBOCOSQJCNUXDC-UHFFFAOYSA-N
XLogP4.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-(1,1,1-trifluoro-2-methoxypent-4-en-2-yl)benzene?
The IUPAC name of 1,3-dichloro-5-(1,1,1-trifluoro-2-methoxypent-4-en-2-yl)benzene (CID 90860249) is 1,3-dichloro-5-(1,1,1-trifluoro-2-methoxypent-4-en-2-yl)benzene.
What is the SMILES notation for 1,3-dichloro-5-(1,1,1-trifluoro-2-methoxypent-4-en-2-yl)benzene?
The canonical SMILES for 1,3-dichloro-5-(1,1,1-trifluoro-2-methoxypent-4-en-2-yl)benzene is C=CCC(OC)(c1cc(Cl)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of 1,3-dichloro-5-(1,1,1-trifluoro-2-methoxypent-4-en-2-yl)benzene?
The InChIKey is GBOCOSQJCNUXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2F3O/c1-3-4-11(18-2,12(15,16)17)8-5-9(13)7-10(14)6-8/h3,5-7H,1,4H2,2H3.
What are the key properties of 1,3-dichloro-5-(1,1,1-trifluoro-2-methoxypent-4-en-2-yl)benzene?
1,3-dichloro-5-(1,1,1-trifluoro-2-methoxypent-4-en-2-yl)benzene has a molecular weight of 299.12 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-(1,1,1-trifluoro-2-methoxypent-4-en-2-yl)benzene is sourced from PubChem (CID 90860249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).