1-[bromo-(1-methylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene

C15H19BrF2 — CID 106828592

IUPAC1-[bromo-(1-methylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene
SMILESCc1cc(C(Br)C2(C)CCCCC2)c(F)cc1F
InChIInChI=1S/C15H19BrF2/c1-10-8-11(13(18)9-12(10)17)14(16)15(2)6-4-3-5-7-15/h8-9,14H,3-7H2,1-2H3
InChIKeyDULYWVMAENLMHB-UHFFFAOYSA-N
MW317.22 g/mol
LogP5.68
Rot. Bonds2

About 1-[bromo-(1-methylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene

1-[bromo-(1-methylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene (PubChem CID 106828592) has the molecular formula C15H19BrF2 and a molecular weight of 317.22 g/mol. Its IUPAC name is 1-[bromo-(1-methylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(1-methylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene
PubChem CID106828592
Molecular FormulaC15H19BrF2
Molecular Weight317.22 g/mol
Exact Mass316.06
IUPAC Name1-[bromo-(1-methylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene
SMILESCc1cc(C(Br)C2(C)CCCCC2)c(F)cc1F
InChIInChI=1S/C15H19BrF2/c1-10-8-11(13(18)9-12(10)17)14(16)15(2)6-4-3-5-7-15/h8-9,14H,3-7H2,1-2H3
InChIKeyDULYWVMAENLMHB-UHFFFAOYSA-N
XLogP5.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.22
LogP ≤ 55.68
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-[bromo-(1-methylcyclohexyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 106828562
3-[bromo-(1-methylcyclohexyl)methyl]-2,5-dimethylthiophene
CID 106828516
2-[bromo-(1-methylcyclohexyl)methyl]-1,4-dichlorobenzene
CID 106828529
1-[chloro-(1-methylcyclopentyl)methyl]-2,4,5-trifluorobenzene
CID 103303842
1-bromo-4-[chloro-(1-methylcyclohexyl)methyl]-2,5-difluorobenzene
CID 106828571
1-[bromo-[1-(2-methylpropyl)cyclopentyl]methyl]-2,4,5-trifluorobenzene
CID 103304190
1-(1-bromo-2-cyclopentylethyl)-2,4-difluoro-5-methylbenzene
CID 79730955
2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 79730614
3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide
CID 79730338
1-(2-fluoro-5-methylphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine
CID 106830046
6-[bromo-(1-methylcyclohexyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 106828477
cyclohexyl-(2,4-difluoro-5-methylphenyl)methanamine
CID 79724300

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(1-methylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene?
The IUPAC name of 1-[bromo-(1-methylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene (CID 106828592) is 1-[bromo-(1-methylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene.
What is the SMILES notation for 1-[bromo-(1-methylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene?
The canonical SMILES for 1-[bromo-(1-methylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene is Cc1cc(C(Br)C2(C)CCCCC2)c(F)cc1F.
What is the InChIKey of 1-[bromo-(1-methylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene?
The InChIKey is DULYWVMAENLMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF2/c1-10-8-11(13(18)9-12(10)17)14(16)15(2)6-4-3-5-7-15/h8-9,14H,3-7H2,1-2H3.
What are the key properties of 1-[bromo-(1-methylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene?
1-[bromo-(1-methylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene has a molecular weight of 317.22 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(1-methylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene is sourced from PubChem (CID 106828592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).