1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane

C14H19BrFN — CID 63623198

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane
SMILESCC1CCCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C14H19BrFN/c1-11-3-2-7-17(8-6-11)10-12-4-5-14(16)13(15)9-12/h4-5,9,11H,2-3,6-8,10H2,1H3
InChIKeySTCNXXTUSVZYKY-UHFFFAOYSA-N
MW300.21 g/mol
LogP4.21
Rot. Bonds2

About 1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane

1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane (PubChem CID 63623198) has the molecular formula C14H19BrFN and a molecular weight of 300.21 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane
PubChem CID63623198
Molecular FormulaC14H19BrFN
Molecular Weight300.21 g/mol
Exact Mass299.07
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane
SMILESCC1CCCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C14H19BrFN/c1-11-3-2-7-17(8-6-11)10-12-4-5-14(16)13(15)9-12/h4-5,9,11H,2-3,6-8,10H2,1H3
InChIKeySTCNXXTUSVZYKY-UHFFFAOYSA-N
XLogP4.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-4-propylpiperidine
CID 63458840
1-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 103657157
1-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-N,N-dimethylmethanamine
CID 54986177
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpiperazine
CID 765192
1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide
CID 77039195
1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane
CID 64859199
[(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 40514424
[2-fluoro-5-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970710
1-[(3-bromo-4-fluorophenyl)methyl]-4-cyclopropylpiperazine
CID 47646907
1-[(3-bromo-4-fluorophenyl)methyl]-3-ethoxypiperidine
CID 54990148
[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915534
N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 62592584

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane (CID 63623198) is 1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane is CC1CCCN(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane?
The InChIKey is STCNXXTUSVZYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN/c1-11-3-2-7-17(8-6-11)10-12-4-5-14(16)13(15)9-12/h4-5,9,11H,2-3,6-8,10H2,1H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane?
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane has a molecular weight of 300.21 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane is sourced from PubChem (CID 63623198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).