1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane

C15H21BrF2N2 — CID 106273530

IUPAC1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(Cc2c(F)ccc(Br)c2F)CCCN1
InChIInChI=1S/C15H21BrF2N2/c1-3-15(2)10-20(8-4-7-19-15)9-11-13(17)6-5-12(16)14(11)18/h5-6,19H,3-4,7-10H2,1-2H3
InChIKeyCHRNCWWUWOMNKQ-UHFFFAOYSA-N
MW347.25 g/mol
LogP3.69
Rot. Bonds3

About 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane

1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane (PubChem CID 106273530) has the molecular formula C15H21BrF2N2 and a molecular weight of 347.25 g/mol. Its IUPAC name is 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
PubChem CID106273530
Molecular FormulaC15H21BrF2N2
Molecular Weight347.25 g/mol
Exact Mass346.09
IUPAC Name1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(Cc2c(F)ccc(Br)c2F)CCCN1
InChIInChI=1S/C15H21BrF2N2/c1-3-15(2)10-20(8-4-7-19-15)9-11-13(17)6-5-12(16)14(11)18/h5-6,19H,3-4,7-10H2,1-2H3
InChIKeyCHRNCWWUWOMNKQ-UHFFFAOYSA-N
XLogP3.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
CID 64871927
2-[(3-bromo-2,6-difluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 120908051
1-[(4-tert-butylphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
CID 64870731
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 114166432
3-ethyl-3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepane
CID 64948988
3-ethyl-1-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1,4-diazepane
CID 114084807
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine
CID 114237818
1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 102855217
3-ethyl-3-methyl-1-(naphthalen-1-ylmethyl)-1,4-diazepane
CID 64871720
4-[(3-bromo-2,6-difluorophenyl)methyl]-1-methyl-1,4-diazepan-2-one
CID 106269267
1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-ol
CID 106268702
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
CID 64871718

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane?
The IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane (CID 106273530) is 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane?
The canonical SMILES for 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane is CCC1(C)CN(Cc2c(F)ccc(Br)c2F)CCCN1.
What is the InChIKey of 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane?
The InChIKey is CHRNCWWUWOMNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrF2N2/c1-3-15(2)10-20(8-4-7-19-15)9-11-13(17)6-5-12(16)14(11)18/h5-6,19H,3-4,7-10H2,1-2H3.
What are the key properties of 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane?
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane has a molecular weight of 347.25 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane is sourced from PubChem (CID 106273530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).