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

C15H19BrF2 — CID 82930424

IUPAC4-[(2-bromo-5-ethylcyclohexyl)methyl]-1,2-difluorobenzene
SMILESCCC1CCC(Br)C(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H19BrF2/c1-2-10-3-5-13(16)12(7-10)8-11-4-6-14(17)15(18)9-11/h4,6,9-10,12-13H,2-3,5,7-8H2,1H3
InChIKeyGRDBTMCBOAGOBE-UHFFFAOYSA-N
MW317.22 g/mol
LogP5.10
Rot. Bonds3

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

4-[(2-bromo-5-ethylcyclohexyl)methyl]-1,2-difluorobenzene (PubChem CID 82930424) has the molecular formula C15H19BrF2 and a molecular weight of 317.22 g/mol. Its IUPAC name is 4-[(2-bromo-5-ethylcyclohexyl)methyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[(2-bromo-5-ethylcyclohexyl)methyl]-1,2-difluorobenzene
PubChem CID82930424
Molecular FormulaC15H19BrF2
Molecular Weight317.22 g/mol
Exact Mass316.06
IUPAC Name4-[(2-bromo-5-ethylcyclohexyl)methyl]-1,2-difluorobenzene
SMILESCCC1CCC(Br)C(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H19BrF2/c1-2-10-3-5-13(16)12(7-10)8-11-4-6-14(17)15(18)9-11/h4,6,9-10,12-13H,2-3,5,7-8H2,1H3
InChIKeyGRDBTMCBOAGOBE-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.22
LogP ≤ 55.10
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

4-[(2-bromo-5-ethylcyclohexyl)methyl]-1-chloro-2-fluorobenzene
CID 107897027
4-[(2-bromo-5-propylcyclohexyl)methyl]-2-fluoro-1-methoxybenzene
CID 63473181
1-chloro-4-[(2-chloro-5-ethylcyclohexyl)methyl]benzene
CID 63461866
2-[(3,4-difluorophenyl)methyl]cyclobutan-1-amine
CID 82935009
2-bromo-4-[(3-bromo-2-methylcyclopentyl)methyl]-1-fluorobenzene
CID 64907534
ethylcyclopropane;1,2,4-trifluorobenzene
CID 157032368
4-(cyclobutylmethyl)-1,2-difluorobenzene
CID 58414524
1-[(2-bromo-5-ethylcyclohexyl)methyl]-2-methoxybenzene
CID 63473365
1-[(2-chloro-5-ethylcyclohexyl)methyl]-3-fluorobenzene
CID 63461163
[4-ethyl-2-[(4-fluorophenyl)methyl]cyclohexyl]methanamine
CID 81012661
1-bromo-3-[(2-chloro-5-ethylcyclohexyl)methyl]-5-fluorobenzene
CID 79709081
2-bromo-1-[(2-bromo-5-propylcyclohexyl)methyl]-4-fluorobenzene
CID 63470892

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-ethylcyclohexyl)methyl]-1,2-difluorobenzene?
The IUPAC name of 4-[(2-bromo-5-ethylcyclohexyl)methyl]-1,2-difluorobenzene (CID 82930424) is 4-[(2-bromo-5-ethylcyclohexyl)methyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[(2-bromo-5-ethylcyclohexyl)methyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[(2-bromo-5-ethylcyclohexyl)methyl]-1,2-difluorobenzene is CCC1CCC(Br)C(Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of 4-[(2-bromo-5-ethylcyclohexyl)methyl]-1,2-difluorobenzene?
The InChIKey is GRDBTMCBOAGOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF2/c1-2-10-3-5-13(16)12(7-10)8-11-4-6-14(17)15(18)9-11/h4,6,9-10,12-13H,2-3,5,7-8H2,1H3.
What are the key properties of 4-[(2-bromo-5-ethylcyclohexyl)methyl]-1,2-difluorobenzene?
4-[(2-bromo-5-ethylcyclohexyl)methyl]-1,2-difluorobenzene has a molecular weight of 317.22 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-ethylcyclohexyl)methyl]-1,2-difluorobenzene is sourced from PubChem (CID 82930424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).