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

C16H22BrF2N — CID 107083971

IUPAC1-[4-(bromomethyl)-2,6-difluorophenyl]-4-propylazepane
SMILESCCCC1CCCN(c2c(F)cc(CBr)cc2F)CC1
InChIInChI=1S/C16H22BrF2N/c1-2-4-12-5-3-7-20(8-6-12)16-14(18)9-13(11-17)10-15(16)19/h9-10,12H,2-8,11H2,1H3
InChIKeyMKHBDQMMCLCWFR-UHFFFAOYSA-N
MW346.26 g/mol
LogP5.27
Rot. Bonds4

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

1-[4-(bromomethyl)-2,6-difluorophenyl]-4-propylazepane (PubChem CID 107083971) has the molecular formula C16H22BrF2N and a molecular weight of 346.26 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-propylazepane.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2,6-difluorophenyl]-4-propylazepane
PubChem CID107083971
Molecular FormulaC16H22BrF2N
Molecular Weight346.26 g/mol
Exact Mass345.09
IUPAC Name1-[4-(bromomethyl)-2,6-difluorophenyl]-4-propylazepane
SMILESCCCC1CCCN(c2c(F)cc(CBr)cc2F)CC1
InChIInChI=1S/C16H22BrF2N/c1-2-4-12-5-3-7-20(8-6-12)16-14(18)9-13(11-17)10-15(16)19/h9-10,12H,2-8,11H2,1H3
InChIKeyMKHBDQMMCLCWFR-UHFFFAOYSA-N
XLogP5.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.26
LogP ≤ 55.27
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]-4-methylazepane
CID 107083576
1-[4-(bromomethyl)-2,6-difluorophenyl]pyrrolidine
CID 107078854
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
5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline
CID 66111343
3-fluoro-2-(4-propylazepan-1-yl)aniline
CID 112740498
1-[4-(bromomethyl)-2,6-difluorophenyl]-4,4-diethylpiperidine
CID 107083250
1-[4-(bromomethyl)-2,6-difluorophenyl]-3-pyrrolidin-1-ylpyrrolidine
CID 107083312
4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile
CID 78992299
5-fluoro-2-methoxy-4-(4-propylazepan-1-yl)aniline
CID 107259299
1-[2-(bromomethyl)-4-methylphenyl]-4-propylazepane
CID 114054707

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-propylazepane?
The IUPAC name of 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-propylazepane (CID 107083971) is 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-propylazepane.
What is the SMILES notation for 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-propylazepane?
The canonical SMILES for 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-propylazepane is CCCC1CCCN(c2c(F)cc(CBr)cc2F)CC1.
What is the InChIKey of 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-propylazepane?
The InChIKey is MKHBDQMMCLCWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF2N/c1-2-4-12-5-3-7-20(8-6-12)16-14(18)9-13(11-17)10-15(16)19/h9-10,12H,2-8,11H2,1H3.
What are the key properties of 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-propylazepane?
1-[4-(bromomethyl)-2,6-difluorophenyl]-4-propylazepane has a molecular weight of 346.26 g/mol, XLogP of 5.27, 4 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-propylazepane is sourced from PubChem (CID 107083971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).