1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene

C14H10Br2ClF — CID 81473803

IUPAC1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene
SMILESCc1cc(Br)c(C(Cl)c2cccc(F)c2)cc1Br
InChIInChI=1S/C14H10Br2ClF/c1-8-5-13(16)11(7-12(8)15)14(17)9-3-2-4-10(18)6-9/h2-7,14H,1H3
InChIKeyNFBZANIEAMLQNR-UHFFFAOYSA-N
MW392.49 g/mol
LogP5.99
Rot. Bonds2

About 1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene

1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene (PubChem CID 81473803) has the molecular formula C14H10Br2ClF and a molecular weight of 392.49 g/mol. Its IUPAC name is 1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene
PubChem CID81473803
Molecular FormulaC14H10Br2ClF
Molecular Weight392.49 g/mol
Exact Mass389.88
IUPAC Name1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene
SMILESCc1cc(Br)c(C(Cl)c2cccc(F)c2)cc1Br
InChIInChI=1S/C14H10Br2ClF/c1-8-5-13(16)11(7-12(8)15)14(17)9-3-2-4-10(18)6-9/h2-7,14H,1H3
InChIKeyNFBZANIEAMLQNR-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.49
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene
CID 81473564
1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene
CID 81474193
1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene
CID 81472849
1,4-dibromo-2-[(4-bromo-3-chlorophenyl)-chloromethyl]-5-methylbenzene
CID 81472967
1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene
CID 81474086
1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene
CID 81472723
1,4-dibromo-2-[chloro-(2-chloro-6-fluorophenyl)methyl]-5-methylbenzene
CID 81473874
1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene
CID 81474075
3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]thiophene
CID 81474189
5-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 81473689
1,4-dibromo-2-[1-chloro-2-(4-fluorophenyl)ethyl]-5-methylbenzene
CID 81472720
2-[chloro-(3-fluorophenyl)methyl]-5-methylthiophene
CID 61082525

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene?
The IUPAC name of 1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene (CID 81473803) is 1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene.
What is the SMILES notation for 1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene?
The canonical SMILES for 1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene is Cc1cc(Br)c(C(Cl)c2cccc(F)c2)cc1Br.
What is the InChIKey of 1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene?
The InChIKey is NFBZANIEAMLQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2ClF/c1-8-5-13(16)11(7-12(8)15)14(17)9-3-2-4-10(18)6-9/h2-7,14H,1H3.
What are the key properties of 1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene?
1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene has a molecular weight of 392.49 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene is sourced from PubChem (CID 81473803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).