7-[chloro-(2,4-difluoro-5-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene

C16H13ClF2 — CID 79730357

IUPAC7-[chloro-(2,4-difluoro-5-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESCc1cc(C(Cl)C2Cc3ccccc32)c(F)cc1F
InChIInChI=1S/C16H13ClF2/c1-9-6-13(15(19)8-14(9)18)16(17)12-7-10-4-2-3-5-11(10)12/h2-6,8,12,16H,7H2,1H3
InChIKeyICTHGLPQRJACLA-UHFFFAOYSA-N
MW278.73 g/mol
LogP4.89
Rot. Bonds2

About 7-[chloro-(2,4-difluoro-5-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene

7-[chloro-(2,4-difluoro-5-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 79730357) has the molecular formula C16H13ClF2 and a molecular weight of 278.73 g/mol. Its IUPAC name is 7-[chloro-(2,4-difluoro-5-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name7-[chloro-(2,4-difluoro-5-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
PubChem CID79730357
Molecular FormulaC16H13ClF2
Molecular Weight278.73 g/mol
Exact Mass278.07
IUPAC Name7-[chloro-(2,4-difluoro-5-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESCc1cc(C(Cl)C2Cc3ccccc32)c(F)cc1F
InChIInChI=1S/C16H13ClF2/c1-9-6-13(15(19)8-14(9)18)16(17)12-7-10-4-2-3-5-11(10)12/h2-6,8,12,16H,7H2,1H3
InChIKeyICTHGLPQRJACLA-UHFFFAOYSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.73
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[chloro-(2,4-difluoro-5-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 7-[chloro-(2,4-difluoro-5-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene (CID 79730357) is 7-[chloro-(2,4-difluoro-5-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 7-[chloro-(2,4-difluoro-5-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 7-[chloro-(2,4-difluoro-5-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene is Cc1cc(C(Cl)C2Cc3ccccc32)c(F)cc1F.
What is the InChIKey of 7-[chloro-(2,4-difluoro-5-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is ICTHGLPQRJACLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2/c1-9-6-13(15(19)8-14(9)18)16(17)12-7-10-4-2-3-5-11(10)12/h2-6,8,12,16H,7H2,1H3.
What are the key properties of 7-[chloro-(2,4-difluoro-5-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
7-[chloro-(2,4-difluoro-5-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 278.73 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro-(2,4-difluoro-5-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 79730357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).