3-(1-amino-1-oxobutan-2-yl)-2-chloro-4-fluorobenzamide

C11H12ClFN2O2 — CID 91612767

IUPAC3-(1-amino-1-oxobutan-2-yl)-2-chloro-4-fluorobenzamide
SMILESCCC(C(N)=O)c1c(F)ccc(C(N)=O)c1Cl
InChIInChI=1S/C11H12ClFN2O2/c1-2-5(10(14)16)8-7(13)4-3-6(9(8)12)11(15)17/h3-5H,2H2,1H3,(H2,14,16)(H2,15,17)
InChIKeyYGCOTFGWHJIAOC-UHFFFAOYSA-N
MW258.68 g/mol
LogP1.56
Rot. Bonds4

About 3-(1-amino-1-oxobutan-2-yl)-2-chloro-4-fluorobenzamide

3-(1-amino-1-oxobutan-2-yl)-2-chloro-4-fluorobenzamide (PubChem CID 91612767) has the molecular formula C11H12ClFN2O2 and a molecular weight of 258.68 g/mol. Its IUPAC name is 3-(1-amino-1-oxobutan-2-yl)-2-chloro-4-fluorobenzamide.

Molecular Properties

Compound Name3-(1-amino-1-oxobutan-2-yl)-2-chloro-4-fluorobenzamide
PubChem CID91612767
Molecular FormulaC11H12ClFN2O2
Molecular Weight258.68 g/mol
Exact Mass258.06
IUPAC Name3-(1-amino-1-oxobutan-2-yl)-2-chloro-4-fluorobenzamide
SMILESCCC(C(N)=O)c1c(F)ccc(C(N)=O)c1Cl
InChIInChI=1S/C11H12ClFN2O2/c1-2-5(10(14)16)8-7(13)4-3-6(9(8)12)11(15)17/h3-5H,2H2,1H3,(H2,14,16)(H2,15,17)
InChIKeyYGCOTFGWHJIAOC-UHFFFAOYSA-N
XLogP1.56
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(4-chlorophenyl)butanamide
CID 174406593
2-chloro-4-fluoro-3-methoxybenzamide
CID 163198226
2,3-dichloro-4-ethylbenzamide
CID 67592769
2-[2-[chloro(difluoro)methyl]phenyl]butanamide
CID 67505681
2-fluoro-4-propylbenzamide
CID 175786906
2-(3-carbamoyl-4-fluoroanilino)butanoic acid
CID 115352673
2,5-dichloro-3-fluorobenzamide
CID 121228309
(2R)-2-phenylbutanamide
CID 139147476
4-chloro-2-ethoxybenzamide
CID 126998915
4-chloro-5-(difluoromethyl)-6-fluoropyridine-3-carboxamide
CID 118833693
1-(2-chloro-4-fluoro-3-methylsulfanylphenyl)ethanone
CID 171367885
2-(2-carbamothioyl-5-chlorophenoxy)butanamide
CID 113277371

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-1-oxobutan-2-yl)-2-chloro-4-fluorobenzamide?
The IUPAC name of 3-(1-amino-1-oxobutan-2-yl)-2-chloro-4-fluorobenzamide (CID 91612767) is 3-(1-amino-1-oxobutan-2-yl)-2-chloro-4-fluorobenzamide.
What is the SMILES notation for 3-(1-amino-1-oxobutan-2-yl)-2-chloro-4-fluorobenzamide?
The canonical SMILES for 3-(1-amino-1-oxobutan-2-yl)-2-chloro-4-fluorobenzamide is CCC(C(N)=O)c1c(F)ccc(C(N)=O)c1Cl.
What is the InChIKey of 3-(1-amino-1-oxobutan-2-yl)-2-chloro-4-fluorobenzamide?
The InChIKey is YGCOTFGWHJIAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O2/c1-2-5(10(14)16)8-7(13)4-3-6(9(8)12)11(15)17/h3-5H,2H2,1H3,(H2,14,16)(H2,15,17).
What are the key properties of 3-(1-amino-1-oxobutan-2-yl)-2-chloro-4-fluorobenzamide?
3-(1-amino-1-oxobutan-2-yl)-2-chloro-4-fluorobenzamide has a molecular weight of 258.68 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-1-oxobutan-2-yl)-2-chloro-4-fluorobenzamide is sourced from PubChem (CID 91612767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).