1-bromo-2-[(3-bromocyclohexyl)methyl]-4-fluorobenzene

C13H15Br2F — CID 64508497

IUPAC1-bromo-2-[(3-bromocyclohexyl)methyl]-4-fluorobenzene
SMILESFc1ccc(Br)c(CC2CCCC(Br)C2)c1
InChIInChI=1S/C13H15Br2F/c14-11-3-1-2-9(7-11)6-10-8-12(16)4-5-13(10)15/h4-5,8-9,11H,1-3,6-7H2
InChIKeyPMTGANHOHSGKFZ-UHFFFAOYSA-N
MW350.07 g/mol
LogP5.08
Rot. Bonds2

About 1-bromo-2-[(3-bromocyclohexyl)methyl]-4-fluorobenzene

1-bromo-2-[(3-bromocyclohexyl)methyl]-4-fluorobenzene (PubChem CID 64508497) has the molecular formula C13H15Br2F and a molecular weight of 350.07 g/mol. Its IUPAC name is 1-bromo-2-[(3-bromocyclohexyl)methyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-[(3-bromocyclohexyl)methyl]-4-fluorobenzene
PubChem CID64508497
Molecular FormulaC13H15Br2F
Molecular Weight350.07 g/mol
Exact Mass347.95
IUPAC Name1-bromo-2-[(3-bromocyclohexyl)methyl]-4-fluorobenzene
SMILESFc1ccc(Br)c(CC2CCCC(Br)C2)c1
InChIInChI=1S/C13H15Br2F/c14-11-3-1-2-9(7-11)6-10-8-12(16)4-5-13(10)15/h4-5,8-9,11H,1-3,6-7H2
InChIKeyPMTGANHOHSGKFZ-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.07
LogP ≤ 55.08
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

1-bromo-2-[(3-chlorocyclohexyl)methyl]-4-fluorobenzene
CID 64515684
1-[(3-bromocyclohexyl)methyl]-2,3-difluorobenzene
CID 64507155
2-[(2-bromo-5-fluorophenyl)methyl]cyclobutan-1-amine
CID 81015031
1-[(3-bromocyclohexyl)methyl]-2,4-dichlorobenzene
CID 64508500
1-[2-[(2-bromo-5-fluorophenyl)methyl]cyclopentyl]-N-methylmethanamine
CID 81033459
[1-(2-bromo-5-fluorophenyl)-3-cyclobutylpropan-2-yl]hydrazine
CID 103170468
2-bromo-1-(cyclopropylmethyl)-4-fluorobenzene
CID 165123188
2-[(2-bromo-5-fluorophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 63460147
1-(2-bromo-5-fluorophenyl)-3-cyclobutyl-N-methylpropan-2-amine
CID 103168480
1-bromo-2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-fluorobenzene
CID 63471295
2-[(2-bromo-5-fluorophenyl)methyl]-4-ethylcyclohexan-1-one
CID 63399488
3-[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-amine
CID 65326004

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(3-bromocyclohexyl)methyl]-4-fluorobenzene?
The IUPAC name of 1-bromo-2-[(3-bromocyclohexyl)methyl]-4-fluorobenzene (CID 64508497) is 1-bromo-2-[(3-bromocyclohexyl)methyl]-4-fluorobenzene.
What is the SMILES notation for 1-bromo-2-[(3-bromocyclohexyl)methyl]-4-fluorobenzene?
The canonical SMILES for 1-bromo-2-[(3-bromocyclohexyl)methyl]-4-fluorobenzene is Fc1ccc(Br)c(CC2CCCC(Br)C2)c1.
What is the InChIKey of 1-bromo-2-[(3-bromocyclohexyl)methyl]-4-fluorobenzene?
The InChIKey is PMTGANHOHSGKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2F/c14-11-3-1-2-9(7-11)6-10-8-12(16)4-5-13(10)15/h4-5,8-9,11H,1-3,6-7H2.
What are the key properties of 1-bromo-2-[(3-bromocyclohexyl)methyl]-4-fluorobenzene?
1-bromo-2-[(3-bromocyclohexyl)methyl]-4-fluorobenzene has a molecular weight of 350.07 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(3-bromocyclohexyl)methyl]-4-fluorobenzene is sourced from PubChem (CID 64508497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).