methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate

C14H18BrFN2O2 — CID 60994255

IUPACmethyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
SMILESCOC(=O)C(c1ccc(F)c(Br)c1)N1CCCNCC1
InChIInChI=1S/C14H18BrFN2O2/c1-20-14(19)13(18-7-2-5-17-6-8-18)10-3-4-12(16)11(15)9-10/h3-4,9,13,17H,2,5-8H2,1H3
InChIKeySZHSMPGABQBMED-UHFFFAOYSA-N
MW345.21 g/mol
LogP2.10
Rot. Bonds3

About methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate

methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate (PubChem CID 60994255) has the molecular formula C14H18BrFN2O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
PubChem CID60994255
Molecular FormulaC14H18BrFN2O2
Molecular Weight345.21 g/mol
Exact Mass344.05
IUPAC Namemethyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
SMILESCOC(=O)C(c1ccc(F)c(Br)c1)N1CCCNCC1
InChIInChI=1S/C14H18BrFN2O2/c1-20-14(19)13(18-7-2-5-17-6-8-18)10-3-4-12(16)11(15)9-10/h3-4,9,13,17H,2,5-8H2,1H3
InChIKeySZHSMPGABQBMED-UHFFFAOYSA-N
XLogP2.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 54890533
methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate
CID 60993819
methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 66158233
methyl (2R)-2-(4-chlorophenyl)-2-piperazin-1-ylacetate
CID 28819369
2-(azepan-1-yl)-2-(3-bromo-4-fluorophenyl)acetic acid
CID 54914626
methyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate
CID 114453677
methyl 2-(3-hydroxyphenyl)-2-piperazin-1-ylacetate
CID 54894645
ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60992975
1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171168635
methyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetate
CID 61002959
2-(5-bromo-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid
CID 54890387
1-(3,4-difluorophenyl)-1-piperazin-1-ylpropan-2-one
CID 116859873

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate?
The IUPAC name of methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate (CID 60994255) is methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate.
What is the SMILES notation for methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate?
The canonical SMILES for methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate is COC(=O)C(c1ccc(F)c(Br)c1)N1CCCNCC1.
What is the InChIKey of methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate?
The InChIKey is SZHSMPGABQBMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O2/c1-20-14(19)13(18-7-2-5-17-6-8-18)10-3-4-12(16)11(15)9-10/h3-4,9,13,17H,2,5-8H2,1H3.
What are the key properties of methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate?
methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate has a molecular weight of 345.21 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate is sourced from PubChem (CID 60994255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).