ethyl 2-(4-chloro-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate

C15H20ClFN2O2 — CID 114843687

IUPACethyl 2-(4-chloro-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
SMILESCCOC(=O)C(c1ccc(Cl)cc1F)N1CCCNCC1
InChIInChI=1S/C15H20ClFN2O2/c1-2-21-15(20)14(19-8-3-6-18-7-9-19)12-5-4-11(16)10-13(12)17/h4-5,10,14,18H,2-3,6-9H2,1H3
InChIKeyVAZOAYVKRFKPQL-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.38
Rot. Bonds4

About ethyl 2-(4-chloro-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate

ethyl 2-(4-chloro-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate (PubChem CID 114843687) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is ethyl 2-(4-chloro-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
PubChem CID114843687
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Nameethyl 2-(4-chloro-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
SMILESCCOC(=O)C(c1ccc(Cl)cc1F)N1CCCNCC1
InChIInChI=1S/C15H20ClFN2O2/c1-2-21-15(20)14(19-8-3-6-18-7-9-19)12-5-4-11(16)10-13(12)17/h4-5,10,14,18H,2-3,6-9H2,1H3
InChIKeyVAZOAYVKRFKPQL-UHFFFAOYSA-N
XLogP2.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 66158234
ethyl 2-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60992975
methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 66158233
ethyl 2-(3-bromo-4-chlorophenyl)-2-piperazin-1-ylacetate
CID 83230459
methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 54890533
ethyl (2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylacetate
CID 162420045
(2R)-2-(4-chloro-2-fluorophenyl)-2-piperazin-1-ylethanol
CID 171174264
1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]piperazine
CID 131320342
propyl (2S)-2-(2,4-dichlorophenyl)-2-piperidin-1-ylacetate
CID 97355454
methyl 2-(3-bromo-4-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 60994255
1-[(1R)-1-(4-chloro-2-fluorophenyl)-3-fluoropropyl]piperazine
CID 171169195
ethyl 2-(3-hydroxyphenyl)-2-piperazin-1-ylacetate
CID 54894698

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate?
The IUPAC name of ethyl 2-(4-chloro-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate (CID 114843687) is ethyl 2-(4-chloro-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-chloro-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-chloro-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate is CCOC(=O)C(c1ccc(Cl)cc1F)N1CCCNCC1.
What is the InChIKey of ethyl 2-(4-chloro-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate?
The InChIKey is VAZOAYVKRFKPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c1-2-21-15(20)14(19-8-3-6-18-7-9-19)12-5-4-11(16)10-13(12)17/h4-5,10,14,18H,2-3,6-9H2,1H3.
What are the key properties of ethyl 2-(4-chloro-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate?
ethyl 2-(4-chloro-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate has a molecular weight of 314.79 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-2-fluorophenyl)-2-(1,4-diazepan-1-yl)acetate is sourced from PubChem (CID 114843687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).