1-[[1-(bromomethyl)-4-butylcyclohexyl]methyl]-2,4-difluorobenzene

C18H25BrF2 — CID 66050829

IUPAC1-[[1-(bromomethyl)-4-butylcyclohexyl]methyl]-2,4-difluorobenzene
SMILESCCCCC1CCC(CBr)(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C18H25BrF2/c1-2-3-4-14-7-9-18(13-19,10-8-14)12-15-5-6-16(20)11-17(15)21/h5-6,11,14H,2-4,7-10,12-13H2,1H3
InChIKeyABMKNHDTLWANLW-UHFFFAOYSA-N
MW359.30 g/mol
LogP6.27
Rot. Bonds6

About 1-[[1-(bromomethyl)-4-butylcyclohexyl]methyl]-2,4-difluorobenzene

1-[[1-(bromomethyl)-4-butylcyclohexyl]methyl]-2,4-difluorobenzene (PubChem CID 66050829) has the molecular formula C18H25BrF2 and a molecular weight of 359.30 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)-4-butylcyclohexyl]methyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)-4-butylcyclohexyl]methyl]-2,4-difluorobenzene
PubChem CID66050829
Molecular FormulaC18H25BrF2
Molecular Weight359.30 g/mol
Exact Mass358.11
IUPAC Name1-[[1-(bromomethyl)-4-butylcyclohexyl]methyl]-2,4-difluorobenzene
SMILESCCCCC1CCC(CBr)(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C18H25BrF2/c1-2-3-4-14-7-9-18(13-19,10-8-14)12-15-5-6-16(20)11-17(15)21/h5-6,11,14H,2-4,7-10,12-13H2,1H3
InChIKeyABMKNHDTLWANLW-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.30
LogP ≤ 56.27
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 1-[[1-(bromomethyl)-4-butylcyclohexyl]methyl]-2,4-difluorobenzene?
The IUPAC name of 1-[[1-(bromomethyl)-4-butylcyclohexyl]methyl]-2,4-difluorobenzene (CID 66050829) is 1-[[1-(bromomethyl)-4-butylcyclohexyl]methyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)-4-butylcyclohexyl]methyl]-2,4-difluorobenzene?
The canonical SMILES for 1-[[1-(bromomethyl)-4-butylcyclohexyl]methyl]-2,4-difluorobenzene is CCCCC1CCC(CBr)(Cc2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[[1-(bromomethyl)-4-butylcyclohexyl]methyl]-2,4-difluorobenzene?
The InChIKey is ABMKNHDTLWANLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrF2/c1-2-3-4-14-7-9-18(13-19,10-8-14)12-15-5-6-16(20)11-17(15)21/h5-6,11,14H,2-4,7-10,12-13H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)-4-butylcyclohexyl]methyl]-2,4-difluorobenzene?
1-[[1-(bromomethyl)-4-butylcyclohexyl]methyl]-2,4-difluorobenzene has a molecular weight of 359.30 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)-4-butylcyclohexyl]methyl]-2,4-difluorobenzene is sourced from PubChem (CID 66050829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).