1-[(2-bromocyclohexyl)methyl]-2-fluoro-3-methoxybenzene

C14H18BrFO — CID 104794444

IUPAC1-[(2-bromocyclohexyl)methyl]-2-fluoro-3-methoxybenzene
SMILESCOc1cccc(CC2CCCCC2Br)c1F
InChIInChI=1S/C14H18BrFO/c1-17-13-8-4-6-11(14(13)16)9-10-5-2-3-7-12(10)15/h4,6,8,10,12H,2-3,5,7,9H2,1H3
InChIKeyHHCFDNXHTNXGMW-UHFFFAOYSA-N
MW301.20 g/mol
LogP4.33
Rot. Bonds3

About 1-[(2-bromocyclohexyl)methyl]-2-fluoro-3-methoxybenzene

1-[(2-bromocyclohexyl)methyl]-2-fluoro-3-methoxybenzene (PubChem CID 104794444) has the molecular formula C14H18BrFO and a molecular weight of 301.20 g/mol. Its IUPAC name is 1-[(2-bromocyclohexyl)methyl]-2-fluoro-3-methoxybenzene.

Molecular Properties

Compound Name1-[(2-bromocyclohexyl)methyl]-2-fluoro-3-methoxybenzene
PubChem CID104794444
Molecular FormulaC14H18BrFO
Molecular Weight301.20 g/mol
Exact Mass300.05
IUPAC Name1-[(2-bromocyclohexyl)methyl]-2-fluoro-3-methoxybenzene
SMILESCOc1cccc(CC2CCCCC2Br)c1F
InChIInChI=1S/C14H18BrFO/c1-17-13-8-4-6-11(14(13)16)9-10-5-2-3-7-12(10)15/h4,6,8,10,12H,2-3,5,7,9H2,1H3
InChIKeyHHCFDNXHTNXGMW-UHFFFAOYSA-N
XLogP4.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(2-fluoro-3-methoxyphenyl)methyl]thiolane
CID 104794463
N-ethyl-2-[(2-fluoro-3-methoxyphenyl)methyl]cyclopentan-1-amine
CID 104792652
2-[(2-fluoro-3-methoxyphenyl)methyl]-N-propylcycloheptan-1-amine
CID 104792663
3-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylcyclopentan-1-amine
CID 104795133
1-[(2-bromocyclohexyl)methyl]-2-fluorobenzene
CID 63471632
4-bromo-2-[(2-bromocyclohexyl)methyl]-1-methoxybenzene
CID 63472769
2-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylcyclohexan-1-ol
CID 113453825
N-[[2-[(2-fluoro-3-methoxyphenyl)methyl]cyclobutyl]methyl]-2-methylpropan-2-amine
CID 104795707
1-[(2-chloro-5-methylcyclohexyl)methyl]-2-fluoro-3-methoxybenzene
CID 113453828
2-[(2-bromocyclohexyl)methyl]-1,4-difluorobenzene
CID 63472389
3-chloro-4-[(2-fluoro-3-methoxyphenyl)methyl]thiolane
CID 104794462
N-[(2-fluoro-3-methoxyphenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 104791705

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromocyclohexyl)methyl]-2-fluoro-3-methoxybenzene?
The IUPAC name of 1-[(2-bromocyclohexyl)methyl]-2-fluoro-3-methoxybenzene (CID 104794444) is 1-[(2-bromocyclohexyl)methyl]-2-fluoro-3-methoxybenzene.
What is the SMILES notation for 1-[(2-bromocyclohexyl)methyl]-2-fluoro-3-methoxybenzene?
The canonical SMILES for 1-[(2-bromocyclohexyl)methyl]-2-fluoro-3-methoxybenzene is COc1cccc(CC2CCCCC2Br)c1F.
What is the InChIKey of 1-[(2-bromocyclohexyl)methyl]-2-fluoro-3-methoxybenzene?
The InChIKey is HHCFDNXHTNXGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFO/c1-17-13-8-4-6-11(14(13)16)9-10-5-2-3-7-12(10)15/h4,6,8,10,12H,2-3,5,7,9H2,1H3.
What are the key properties of 1-[(2-bromocyclohexyl)methyl]-2-fluoro-3-methoxybenzene?
1-[(2-bromocyclohexyl)methyl]-2-fluoro-3-methoxybenzene has a molecular weight of 301.20 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromocyclohexyl)methyl]-2-fluoro-3-methoxybenzene is sourced from PubChem (CID 104794444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).