1-[4-(bromomethyl)-2,6-difluorophenyl]-4-methylazepane

C14H18BrF2N — CID 107083576

IUPAC1-[4-(bromomethyl)-2,6-difluorophenyl]-4-methylazepane
SMILESCC1CCCN(c2c(F)cc(CBr)cc2F)CC1
InChIInChI=1S/C14H18BrF2N/c1-10-3-2-5-18(6-4-10)14-12(16)7-11(9-15)8-13(14)17/h7-8,10H,2-6,9H2,1H3
InChIKeyHRGWMULGAKNLCE-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.49
Rot. Bonds2

About 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-methylazepane

1-[4-(bromomethyl)-2,6-difluorophenyl]-4-methylazepane (PubChem CID 107083576) has the molecular formula C14H18BrF2N and a molecular weight of 318.21 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-methylazepane.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2,6-difluorophenyl]-4-methylazepane
PubChem CID107083576
Molecular FormulaC14H18BrF2N
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name1-[4-(bromomethyl)-2,6-difluorophenyl]-4-methylazepane
SMILESCC1CCCN(c2c(F)cc(CBr)cc2F)CC1
InChIInChI=1S/C14H18BrF2N/c1-10-3-2-5-18(6-4-10)14-12(16)7-11(9-15)8-13(14)17/h7-8,10H,2-6,9H2,1H3
InChIKeyHRGWMULGAKNLCE-UHFFFAOYSA-N
XLogP4.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.49
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

1-[4-(bromomethyl)-2,6-difluorophenyl]-4-ethylazepane
CID 107083954
1-[4-(bromomethyl)-2,6-difluorophenyl]pyrrolidine
CID 107078854
1-[4-(bromomethyl)-2,6-difluorophenyl]-4-propylazepane
CID 107083971
1-[4-(bromomethyl)-2,6-difluorophenyl]-4-propan-2-ylpiperidine
CID 107085562
1-[1-[4-(bromomethyl)-2,6-difluorophenyl]piperidin-4-yl]-N,N-dimethylmethanamine
CID 107081713
1-[4-(bromomethyl)-2,6-difluorophenyl]-3-pyrrolidin-1-ylpyrrolidine
CID 107083312
1-[4-(bromomethyl)-2,6-difluorophenyl]-4,4-diethylpiperidine
CID 107083250
2-[3,5-difluoro-4-(3-methylpiperidin-1-yl)phenyl]ethanamine
CID 63783199
1-[3,5-difluoro-4-(3-methylpiperidin-1-yl)phenyl]butan-2-amine
CID 63786736
4-(bromomethyl)-2,6-difluoro-N-methyl-N-(4-methylcyclohexyl)aniline
CID 107081296
1-[4-(bromomethyl)-2,6-difluorophenyl]-3,3-dimethylpyrrolidine
CID 107084575
1-[4-(bromomethyl)-2,6-difluorophenyl]-2-ethylpiperidine
CID 107079893

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-methylazepane?
The IUPAC name of 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-methylazepane (CID 107083576) is 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-methylazepane.
What is the SMILES notation for 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-methylazepane?
The canonical SMILES for 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-methylazepane is CC1CCCN(c2c(F)cc(CBr)cc2F)CC1.
What is the InChIKey of 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-methylazepane?
The InChIKey is HRGWMULGAKNLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2N/c1-10-3-2-5-18(6-4-10)14-12(16)7-11(9-15)8-13(14)17/h7-8,10H,2-6,9H2,1H3.
What are the key properties of 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-methylazepane?
1-[4-(bromomethyl)-2,6-difluorophenyl]-4-methylazepane has a molecular weight of 318.21 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-methylazepane is sourced from PubChem (CID 107083576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).