1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene

C18H25BrClF — CID 79698209

IUPAC1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene
SMILESCCCCC1CCC(CCl)(Cc2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C18H25BrClF/c1-2-3-4-14-5-7-18(13-20,8-6-14)12-15-9-16(19)11-17(21)10-15/h9-11,14H,2-8,12-13H2,1H3
InChIKeyMEXXMIOZXQLHOD-UHFFFAOYSA-N
MW375.75 g/mol
LogP6.74
Rot. Bonds6

About 1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene

1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene (PubChem CID 79698209) has the molecular formula C18H25BrClF and a molecular weight of 375.75 g/mol. Its IUPAC name is 1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene
PubChem CID79698209
Molecular FormulaC18H25BrClF
Molecular Weight375.75 g/mol
Exact Mass374.08
IUPAC Name1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene
SMILESCCCCC1CCC(CCl)(Cc2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C18H25BrClF/c1-2-3-4-14-5-7-18(13-20,8-6-14)12-15-9-16(19)11-17(21)10-15/h9-11,14H,2-8,12-13H2,1H3
InChIKeyMEXXMIOZXQLHOD-UHFFFAOYSA-N
XLogP6.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.75
LogP ≤ 56.74
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-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-fluorobenzene
CID 103042014
1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene
CID 66034852
1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene
CID 66034851
4-butyl-1-(chloromethyl)-1-ethylcyclohexane
CID 66035295
[1-[(5-bromo-3-pyridinyl)methyl]-4-butylcyclohexyl]methanol
CID 104813121
1-[[1-(bromomethyl)-4-butylcyclohexyl]methyl]-2,4-difluorobenzene
CID 66050829
[4-butyl-1-[(3,5-dimethylphenyl)methyl]cyclohexyl]methanol
CID 66026290
[1-[(2-bromo-5-fluorophenyl)methyl]-4-butylcyclohexyl]methanamine
CID 63520722
1-[2-(4-butyl-4-ethylcyclohexyl)ethyl]-3,5-difluorobenzene
CID 140978413
1-[(3-bromo-5-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 79711393
[4-butyl-1-[(3,4-difluorophenyl)methyl]cyclohexyl]methanamine
CID 82925896
1-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexan-1-ol
CID 79701214

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene?
The IUPAC name of 1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene (CID 79698209) is 1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene.
What is the SMILES notation for 1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene?
The canonical SMILES for 1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene is CCCCC1CCC(CCl)(Cc2cc(F)cc(Br)c2)CC1.
What is the InChIKey of 1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene?
The InChIKey is MEXXMIOZXQLHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrClF/c1-2-3-4-14-5-7-18(13-20,8-6-14)12-15-9-16(19)11-17(21)10-15/h9-11,14H,2-8,12-13H2,1H3.
What are the key properties of 1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene?
1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene has a molecular weight of 375.75 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene is sourced from PubChem (CID 79698209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).