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

C15H22BrFN2 — CID 64871927

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(Cc2ccc(F)cc2Br)CCCN1
InChIInChI=1S/C15H22BrFN2/c1-3-15(2)11-19(8-4-7-18-15)10-12-5-6-13(17)9-14(12)16/h5-6,9,18H,3-4,7-8,10-11H2,1-2H3
InChIKeyRYUOHVWTZUQMFR-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.55
Rot. Bonds3

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

1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane (PubChem CID 64871927) has the molecular formula C15H22BrFN2 and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
PubChem CID64871927
Molecular FormulaC15H22BrFN2
Molecular Weight329.26 g/mol
Exact Mass328.10
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(Cc2ccc(F)cc2Br)CCCN1
InChIInChI=1S/C15H22BrFN2/c1-3-15(2)11-19(8-4-7-18-15)10-12-5-6-13(17)9-14(12)16/h5-6,9,18H,3-4,7-8,10-11H2,1-2H3
InChIKeyRYUOHVWTZUQMFR-UHFFFAOYSA-N
XLogP3.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromo-4-fluorophenyl)methyl]-3,3-dimethylpiperazine
CID 64832050
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
CID 106273530
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
1-(2-bromo-4-fluorophenyl)-3-ethyl-3-methylpiperazine
CID 64924108
3-ethyl-1-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1,4-diazepane
CID 114084807
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107407691
3-ethyl-3-methyl-1-(naphthalen-1-ylmethyl)-1,4-diazepane
CID 64871720
1-[(2-bromo-4-fluorophenyl)methyl]-3-tert-butyl-1,4-diazepane
CID 64869722
1-[(4-tert-butylphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
CID 64870731
11-[(4-fluoro-2-methylphenyl)methyl]-7,11-diazaspiro[5.6]dodecane
CID 114349619
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
CID 64871718

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane (CID 64871927) is 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane is CCC1(C)CN(Cc2ccc(F)cc2Br)CCCN1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane?
The InChIKey is RYUOHVWTZUQMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2/c1-3-15(2)11-19(8-4-7-18-15)10-12-5-6-13(17)9-14(12)16/h5-6,9,18H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane?
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane has a molecular weight of 329.26 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane is sourced from PubChem (CID 64871927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).