2-(2-chloro-4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone

C14H18ClFN2O2 — CID 6468965

IUPAC2-(2-chloro-4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(C(=O)COc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C14H18ClFN2O2/c1-17-5-2-6-18(8-7-17)14(19)10-20-13-4-3-11(16)9-12(13)15/h3-4,9H,2,5-8,10H2,1H3
InChIKeyUEJWDUFNBBHDOZ-UHFFFAOYSA-N
MW300.76 g/mol
LogP2.02
Rot. Bonds3

About 2-(2-chloro-4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone

2-(2-chloro-4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 6468965) has the molecular formula C14H18ClFN2O2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID6468965
Molecular FormulaC14H18ClFN2O2
Molecular Weight300.76 g/mol
Exact Mass300.10
IUPAC Name2-(2-chloro-4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(C(=O)COc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C14H18ClFN2O2/c1-17-5-2-6-18(8-7-17)14(19)10-20-13-4-3-11(16)9-12(13)15/h3-4,9H,2,5-8,10H2,1H3
InChIKeyUEJWDUFNBBHDOZ-UHFFFAOYSA-N
XLogP2.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone (CID 6468965) is 2-(2-chloro-4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone is CN1CCCN(C(=O)COc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is UEJWDUFNBBHDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O2/c1-17-5-2-6-18(8-7-17)14(19)10-20-13-4-3-11(16)9-12(13)15/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
2-(2-chloro-4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 300.76 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 6468965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).