1-bromo-3-[(2-bromo-5-methylcyclohexyl)methyl]-2,4-difluorobenzene

C14H16Br2F2 — CID 106270446

IUPAC1-bromo-3-[(2-bromo-5-methylcyclohexyl)methyl]-2,4-difluorobenzene
SMILESCC1CCC(Br)C(Cc2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C14H16Br2F2/c1-8-2-3-11(15)9(6-8)7-10-13(17)5-4-12(16)14(10)18/h4-5,8-9,11H,2-3,6-7H2,1H3
InChIKeyBJKMPYONHBFNCL-UHFFFAOYSA-N
MW382.09 g/mol
LogP5.47
Rot. Bonds2

About 1-bromo-3-[(2-bromo-5-methylcyclohexyl)methyl]-2,4-difluorobenzene

1-bromo-3-[(2-bromo-5-methylcyclohexyl)methyl]-2,4-difluorobenzene (PubChem CID 106270446) has the molecular formula C14H16Br2F2 and a molecular weight of 382.09 g/mol. Its IUPAC name is 1-bromo-3-[(2-bromo-5-methylcyclohexyl)methyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[(2-bromo-5-methylcyclohexyl)methyl]-2,4-difluorobenzene
PubChem CID106270446
Molecular FormulaC14H16Br2F2
Molecular Weight382.09 g/mol
Exact Mass379.96
IUPAC Name1-bromo-3-[(2-bromo-5-methylcyclohexyl)methyl]-2,4-difluorobenzene
SMILESCC1CCC(Br)C(Cc2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C14H16Br2F2/c1-8-2-3-11(15)9(6-8)7-10-13(17)5-4-12(16)14(10)18/h4-5,8-9,11H,2-3,6-7H2,1H3
InChIKeyBJKMPYONHBFNCL-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.09
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]-2,4-difluorobenzene
CID 106273167
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone
CID 106266115
1-bromo-2,4-difluoro-3-[(4-methylcyclohexyl)oxymethyl]benzene
CID 106269828
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 106263727
2-[(2-bromo-5-methylcyclohexyl)methyl]-1-chloro-4-fluorobenzene
CID 102619694
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 106263478
3-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol
CID 106273079
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine
CID 114237818
2-bromo-4-[(3-bromo-2-methylcyclopentyl)methyl]-1-fluorobenzene
CID 64907534
2-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-one
CID 106264594
2-(3-bromo-2,6-difluorophenyl)-1-(2-methylcyclopropyl)ethanamine
CID 106267698
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 106263351

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(2-bromo-5-methylcyclohexyl)methyl]-2,4-difluorobenzene?
The IUPAC name of 1-bromo-3-[(2-bromo-5-methylcyclohexyl)methyl]-2,4-difluorobenzene (CID 106270446) is 1-bromo-3-[(2-bromo-5-methylcyclohexyl)methyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-bromo-3-[(2-bromo-5-methylcyclohexyl)methyl]-2,4-difluorobenzene?
The canonical SMILES for 1-bromo-3-[(2-bromo-5-methylcyclohexyl)methyl]-2,4-difluorobenzene is CC1CCC(Br)C(Cc2c(F)ccc(Br)c2F)C1.
What is the InChIKey of 1-bromo-3-[(2-bromo-5-methylcyclohexyl)methyl]-2,4-difluorobenzene?
The InChIKey is BJKMPYONHBFNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2F2/c1-8-2-3-11(15)9(6-8)7-10-13(17)5-4-12(16)14(10)18/h4-5,8-9,11H,2-3,6-7H2,1H3.
What are the key properties of 1-bromo-3-[(2-bromo-5-methylcyclohexyl)methyl]-2,4-difluorobenzene?
1-bromo-3-[(2-bromo-5-methylcyclohexyl)methyl]-2,4-difluorobenzene has a molecular weight of 382.09 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(2-bromo-5-methylcyclohexyl)methyl]-2,4-difluorobenzene is sourced from PubChem (CID 106270446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).