1-[(3-bromocyclohexyl)methyl]-2,3-difluorobenzene

C13H15BrF2 — CID 64507155

IUPAC1-[(3-bromocyclohexyl)methyl]-2,3-difluorobenzene
SMILESFc1cccc(CC2CCCC(Br)C2)c1F
InChIInChI=1S/C13H15BrF2/c14-11-5-1-3-9(8-11)7-10-4-2-6-12(15)13(10)16/h2,4,6,9,11H,1,3,5,7-8H2
InChIKeyGNCSICLPPWOBME-UHFFFAOYSA-N
MW289.16 g/mol
LogP4.46
Rot. Bonds2

About 1-[(3-bromocyclohexyl)methyl]-2,3-difluorobenzene

1-[(3-bromocyclohexyl)methyl]-2,3-difluorobenzene (PubChem CID 64507155) has the molecular formula C13H15BrF2 and a molecular weight of 289.16 g/mol. Its IUPAC name is 1-[(3-bromocyclohexyl)methyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[(3-bromocyclohexyl)methyl]-2,3-difluorobenzene
PubChem CID64507155
Molecular FormulaC13H15BrF2
Molecular Weight289.16 g/mol
Exact Mass288.03
IUPAC Name1-[(3-bromocyclohexyl)methyl]-2,3-difluorobenzene
SMILESFc1cccc(CC2CCCC(Br)C2)c1F
InChIInChI=1S/C13H15BrF2/c14-11-5-1-3-9(8-11)7-10-4-2-6-12(15)13(10)16/h2,4,6,9,11H,1,3,5,7-8H2
InChIKeyGNCSICLPPWOBME-UHFFFAOYSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 54.46
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

3-[(2,3-difluorophenyl)methyl]cyclohexan-1-amine
CID 64505305
1-(cyclobutylmethyl)-2-fluorobenzene
CID 89050192
1-bromo-2-[(3-bromocyclohexyl)methyl]-4-fluorobenzene
CID 64508497
2-(cyclobutylmethyl)-6-fluoroaniline
CID 105438233
2-[(2,3-difluorophenyl)methyl]cyclopentan-1-amine
CID 61381585
1-(2-bromo-3-cyclobutylpropyl)-2,3-difluorobenzene
CID 103166558
1-[(3-bromocyclohexyl)methyl]-2,4-dichlorobenzene
CID 64508500
N-[(3-bromocyclohexyl)methyl]-2-(2,6-difluorophenyl)acetamide
CID 106133060
1-[(2-bromo-5-propylcyclohexyl)methyl]-2,3-difluorobenzene
CID 55192642
3-[[(2,3-difluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699998
3-[(3-chloro-2-fluorophenyl)methyl]-N-methylcyclohexan-1-amine
CID 102862060
4-bromo-3-[(2,3-difluorophenyl)methyl]oxane
CID 106471640

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromocyclohexyl)methyl]-2,3-difluorobenzene?
The IUPAC name of 1-[(3-bromocyclohexyl)methyl]-2,3-difluorobenzene (CID 64507155) is 1-[(3-bromocyclohexyl)methyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[(3-bromocyclohexyl)methyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[(3-bromocyclohexyl)methyl]-2,3-difluorobenzene is Fc1cccc(CC2CCCC(Br)C2)c1F.
What is the InChIKey of 1-[(3-bromocyclohexyl)methyl]-2,3-difluorobenzene?
The InChIKey is GNCSICLPPWOBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2/c14-11-5-1-3-9(8-11)7-10-4-2-6-12(15)13(10)16/h2,4,6,9,11H,1,3,5,7-8H2.
What are the key properties of 1-[(3-bromocyclohexyl)methyl]-2,3-difluorobenzene?
1-[(3-bromocyclohexyl)methyl]-2,3-difluorobenzene has a molecular weight of 289.16 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromocyclohexyl)methyl]-2,3-difluorobenzene is sourced from PubChem (CID 64507155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).