2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetic acid

C13H14ClFN2O3 — CID 20967125

IUPAC2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2ccc(F)cc2Cl)C1=O
InChIInChI=1S/C13H14ClFN2O3/c14-11-6-10(15)3-2-9(11)7-16-4-1-5-17(13(16)20)8-12(18)19/h2-3,6H,1,4-5,7-8H2,(H,18,19)
InChIKeyLXSGINMVPJRAJA-UHFFFAOYSA-N
MW300.72 g/mol
LogP2.19
Rot. Bonds4

About 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetic acid

2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetic acid (PubChem CID 20967125) has the molecular formula C13H14ClFN2O3 and a molecular weight of 300.72 g/mol. Its IUPAC name is 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetic acid
PubChem CID20967125
Molecular FormulaC13H14ClFN2O3
Molecular Weight300.72 g/mol
Exact Mass300.07
IUPAC Name2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2ccc(F)cc2Cl)C1=O
InChIInChI=1S/C13H14ClFN2O3/c14-11-6-10(15)3-2-9(11)7-16-4-1-5-17(13(16)20)8-12(18)19/h2-3,6H,1,4-5,7-8H2,(H,18,19)
InChIKeyLXSGINMVPJRAJA-UHFFFAOYSA-N
XLogP2.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(2-Chlorobenzyl)-2-oxoimidazolidin-1-yl]acetic acid
CID 3237557
[3-(2-Chloro-4-fluorobenzyl)-2-oxoimidazolidin-1-yl]acetic acid
CID 3240174
2-[3-(2-Chloro-6-fluorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid
CID 2767599
[3-(3-Chlorobenzyl)-2-oxoimidazolidin-1-yl]acetic acid
CID 4168955
1-(2-chloro-4-fluorobenzyl)tetrahydropyrimidin-2(1H)-one
CID 3242538
2-[3-(2-Chlorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid
CID 5214301
2-[3-[(4-Chlorophenyl)methyl]-2-oxoimidazolidin-1-yl]acetic acid
CID 3336636
N-butyl-2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetamide
CID 20968798
1-[2-(4-Butylpiperazin-1-YL)-2-oxoethyl]-3-[(2-chloro-4-fluorophenyl)methyl]imidazolidin-2-one
CID 87049846
1-[(2-Chloro-4-fluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-2-one
CID 126459058
4-[(2-Chloro-6-fluorophenyl)methyl]piperazine-1-carboxylic acid
CID 22047982
2-[4-[(2-Chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetic acid
CID 43397313

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetic acid?
The IUPAC name of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetic acid (CID 20967125) is 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetic acid is O=C(O)CN1CCCN(Cc2ccc(F)cc2Cl)C1=O.
What is the InChIKey of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetic acid?
The InChIKey is LXSGINMVPJRAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O3/c14-11-6-10(15)3-2-9(11)7-16-4-1-5-17(13(16)20)8-12(18)19/h2-3,6H,1,4-5,7-8H2,(H,18,19).
What are the key properties of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetic acid?
2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetic acid has a molecular weight of 300.72 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetic acid is sourced from PubChem (CID 20967125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).