1-[4-(4-bromobutyl)cyclohexyl]-4-fluorobenzene

C16H22BrF — CID 22913701

IUPAC1-[4-(4-bromobutyl)cyclohexyl]-4-fluorobenzene
SMILESFc1ccc(C2CCC(CCCCBr)CC2)cc1
InChIInChI=1S/C16H22BrF/c17-12-2-1-3-13-4-6-14(7-5-13)15-8-10-16(18)11-9-15/h8-11,13-14H,1-7,12H2
InChIKeyNXTCTEYUBWGAHI-UHFFFAOYSA-N
MW313.25 g/mol
LogP5.66
Rot. Bonds5

About 1-[4-(4-bromobutyl)cyclohexyl]-4-fluorobenzene

1-[4-(4-bromobutyl)cyclohexyl]-4-fluorobenzene (PubChem CID 22913701) has the molecular formula C16H22BrF and a molecular weight of 313.25 g/mol. Its IUPAC name is 1-[4-(4-bromobutyl)cyclohexyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[4-(4-bromobutyl)cyclohexyl]-4-fluorobenzene
PubChem CID22913701
Molecular FormulaC16H22BrF
Molecular Weight313.25 g/mol
Exact Mass312.09
IUPAC Name1-[4-(4-bromobutyl)cyclohexyl]-4-fluorobenzene
SMILESFc1ccc(C2CCC(CCCCBr)CC2)cc1
InChIInChI=1S/C16H22BrF/c17-12-2-1-3-13-4-6-14(7-5-13)15-8-10-16(18)11-9-15/h8-11,13-14H,1-7,12H2
InChIKeyNXTCTEYUBWGAHI-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.25
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899
1-fluoro-4-(4-tridecylcyclohexyl)benzene
CID 20560903
1-[4-(bromomethyl)cyclohexyl]-4-fluorobenzene
CID 177244995
1-fluoro-4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]benzene
CID 19780950
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
1-fluoro-4-[4-(4-fluorophenyl)cyclohexyl]benzene
CID 122631633
1-fluoro-4-[4-[4-[(E)-8-fluorooct-7-enyl]cyclohexyl]cyclohexyl]benzene
CID 19781034
1-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 611152
2-(4-fluorophenyl)-5-[4-(4-octylcyclohexyl)phenyl]pyrimidine
CID 18650826
1-fluoro-4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]benzene
CID 19798819
1-fluoro-4-[[4-(4-pentylcyclohexyl)phenyl]sulfanylmethyl]benzene
CID 70536793
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromobutyl)cyclohexyl]-4-fluorobenzene?
The IUPAC name of 1-[4-(4-bromobutyl)cyclohexyl]-4-fluorobenzene (CID 22913701) is 1-[4-(4-bromobutyl)cyclohexyl]-4-fluorobenzene.
What is the SMILES notation for 1-[4-(4-bromobutyl)cyclohexyl]-4-fluorobenzene?
The canonical SMILES for 1-[4-(4-bromobutyl)cyclohexyl]-4-fluorobenzene is Fc1ccc(C2CCC(CCCCBr)CC2)cc1.
What is the InChIKey of 1-[4-(4-bromobutyl)cyclohexyl]-4-fluorobenzene?
The InChIKey is NXTCTEYUBWGAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF/c17-12-2-1-3-13-4-6-14(7-5-13)15-8-10-16(18)11-9-15/h8-11,13-14H,1-7,12H2.
What are the key properties of 1-[4-(4-bromobutyl)cyclohexyl]-4-fluorobenzene?
1-[4-(4-bromobutyl)cyclohexyl]-4-fluorobenzene has a molecular weight of 313.25 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromobutyl)cyclohexyl]-4-fluorobenzene is sourced from PubChem (CID 22913701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).