1-[2-bromo-2-(1-methylcyclohexyl)ethyl]-3-fluorobenzene

C15H20BrF — CID 106828912

IUPAC1-[2-bromo-2-(1-methylcyclohexyl)ethyl]-3-fluorobenzene
SMILESCC1(C(Br)Cc2cccc(F)c2)CCCCC1
InChIInChI=1S/C15H20BrF/c1-15(8-3-2-4-9-15)14(16)11-12-6-5-7-13(17)10-12/h5-7,10,14H,2-4,8-9,11H2,1H3
InChIKeyHMYHLWFOQXMDAH-UHFFFAOYSA-N
MW299.23 g/mol
LogP5.10
Rot. Bonds3

About 1-[2-bromo-2-(1-methylcyclohexyl)ethyl]-3-fluorobenzene

1-[2-bromo-2-(1-methylcyclohexyl)ethyl]-3-fluorobenzene (PubChem CID 106828912) has the molecular formula C15H20BrF and a molecular weight of 299.23 g/mol. Its IUPAC name is 1-[2-bromo-2-(1-methylcyclohexyl)ethyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[2-bromo-2-(1-methylcyclohexyl)ethyl]-3-fluorobenzene
PubChem CID106828912
Molecular FormulaC15H20BrF
Molecular Weight299.23 g/mol
Exact Mass298.07
IUPAC Name1-[2-bromo-2-(1-methylcyclohexyl)ethyl]-3-fluorobenzene
SMILESCC1(C(Br)Cc2cccc(F)c2)CCCCC1
InChIInChI=1S/C15H20BrF/c1-15(8-3-2-4-9-15)14(16)11-12-6-5-7-13(17)10-12/h5-7,10,14H,2-4,8-9,11H2,1H3
InChIKeyHMYHLWFOQXMDAH-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.23
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

2-(3-fluorophenyl)-N-methyl-1-(1-methylcyclohexyl)ethanamine
CID 106827610
1-(2,2-dibromoethyl)-3-fluorobenzene
CID 89414969
1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene
CID 63543994
1-[1-(ethylamino)-2-(3-fluorophenyl)ethyl]-N,N-dimethylcyclopentan-1-amine
CID 79070691
1-(1-ethoxycyclopentyl)-2-(3-fluorophenyl)ethanamine
CID 116761667
ethane;1-fluoro-3-(2-methylpropyl)benzene
CID 142079473
1-(1-ethoxycyclohexyl)-N-ethyl-2-(3-fluorophenyl)ethanamine
CID 116764071
2-(3-fluorophenyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 66475957
1-(3-bromo-2-ethylbutyl)-3-fluorobenzene
CID 63471794
N-[1-(3-fluorophenyl)propan-2-yl]-2-(1-hydroxycyclohexyl)acetamide
CID 111538966
2-(3-fluorophenyl)-N-methyl-1-(1-pyrrolidin-1-ylcyclopentyl)ethanamine
CID 79057960
2-(3-chlorophenyl)-1-(1-methylcyclohexyl)ethanamine
CID 106827634

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-2-(1-methylcyclohexyl)ethyl]-3-fluorobenzene?
The IUPAC name of 1-[2-bromo-2-(1-methylcyclohexyl)ethyl]-3-fluorobenzene (CID 106828912) is 1-[2-bromo-2-(1-methylcyclohexyl)ethyl]-3-fluorobenzene.
What is the SMILES notation for 1-[2-bromo-2-(1-methylcyclohexyl)ethyl]-3-fluorobenzene?
The canonical SMILES for 1-[2-bromo-2-(1-methylcyclohexyl)ethyl]-3-fluorobenzene is CC1(C(Br)Cc2cccc(F)c2)CCCCC1.
What is the InChIKey of 1-[2-bromo-2-(1-methylcyclohexyl)ethyl]-3-fluorobenzene?
The InChIKey is HMYHLWFOQXMDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF/c1-15(8-3-2-4-9-15)14(16)11-12-6-5-7-13(17)10-12/h5-7,10,14H,2-4,8-9,11H2,1H3.
What are the key properties of 1-[2-bromo-2-(1-methylcyclohexyl)ethyl]-3-fluorobenzene?
1-[2-bromo-2-(1-methylcyclohexyl)ethyl]-3-fluorobenzene has a molecular weight of 299.23 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 1-[2-bromo-2-(1-methylcyclohexyl)ethyl]-3-fluorobenzene is sourced from PubChem (CID 106828912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).