N-(4-amino-4-oxobutan-2-yl)-3-chloro-5-fluoro-N-methylbenzamide

C12H14ClFN2O2 — CID 131899534

IUPACN-(4-amino-4-oxobutan-2-yl)-3-chloro-5-fluoro-N-methylbenzamide
SMILESCC(CC(N)=O)N(C)C(=O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H14ClFN2O2/c1-7(3-11(15)17)16(2)12(18)8-4-9(13)6-10(14)5-8/h4-7H,3H2,1-2H3,(H2,15,17)
InChIKeyNBRYUTFAWUCPHC-UHFFFAOYSA-N
MW272.71 g/mol
LogP1.82
Rot. Bonds4

About N-(4-amino-4-oxobutan-2-yl)-3-chloro-5-fluoro-N-methylbenzamide

N-(4-amino-4-oxobutan-2-yl)-3-chloro-5-fluoro-N-methylbenzamide (PubChem CID 131899534) has the molecular formula C12H14ClFN2O2 and a molecular weight of 272.71 g/mol. Its IUPAC name is N-(4-amino-4-oxobutan-2-yl)-3-chloro-5-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutan-2-yl)-3-chloro-5-fluoro-N-methylbenzamide
PubChem CID131899534
Molecular FormulaC12H14ClFN2O2
Molecular Weight272.71 g/mol
Exact Mass272.07
IUPAC NameN-(4-amino-4-oxobutan-2-yl)-3-chloro-5-fluoro-N-methylbenzamide
SMILESCC(CC(N)=O)N(C)C(=O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H14ClFN2O2/c1-7(3-11(15)17)16(2)12(18)8-4-9(13)6-10(14)5-8/h4-7H,3H2,1-2H3,(H2,15,17)
InChIKeyNBRYUTFAWUCPHC-UHFFFAOYSA-N
XLogP1.82
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutan-2-yl)-3-chloro-5-fluoro-N-methylbenzamide?
The IUPAC name of N-(4-amino-4-oxobutan-2-yl)-3-chloro-5-fluoro-N-methylbenzamide (CID 131899534) is N-(4-amino-4-oxobutan-2-yl)-3-chloro-5-fluoro-N-methylbenzamide.
What is the SMILES notation for N-(4-amino-4-oxobutan-2-yl)-3-chloro-5-fluoro-N-methylbenzamide?
The canonical SMILES for N-(4-amino-4-oxobutan-2-yl)-3-chloro-5-fluoro-N-methylbenzamide is CC(CC(N)=O)N(C)C(=O)c1cc(F)cc(Cl)c1.
What is the InChIKey of N-(4-amino-4-oxobutan-2-yl)-3-chloro-5-fluoro-N-methylbenzamide?
The InChIKey is NBRYUTFAWUCPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O2/c1-7(3-11(15)17)16(2)12(18)8-4-9(13)6-10(14)5-8/h4-7H,3H2,1-2H3,(H2,15,17).
What are the key properties of N-(4-amino-4-oxobutan-2-yl)-3-chloro-5-fluoro-N-methylbenzamide?
N-(4-amino-4-oxobutan-2-yl)-3-chloro-5-fluoro-N-methylbenzamide has a molecular weight of 272.71 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutan-2-yl)-3-chloro-5-fluoro-N-methylbenzamide is sourced from PubChem (CID 131899534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).