N-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide

C12H15FN2O2 — CID 112702489

IUPACN-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide
SMILESCc1cc(F)ccc1C(=O)NCCCC(N)=O
InChIInChI=1S/C12H15FN2O2/c1-8-7-9(13)4-5-10(8)12(17)15-6-2-3-11(14)16/h4-5,7H,2-3,6H2,1H3,(H2,14,16)(H,15,17)
InChIKeyALNBVQFVEYQWCV-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.13
Rot. Bonds5

About N-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide

N-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide (PubChem CID 112702489) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide
PubChem CID112702489
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC NameN-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide
SMILESCc1cc(F)ccc1C(=O)NCCCC(N)=O
InChIInChI=1S/C12H15FN2O2/c1-8-7-9(13)4-5-10(8)12(17)15-6-2-3-11(14)16/h4-5,7H,2-3,6H2,1H3,(H2,14,16)(H,15,17)
InChIKeyALNBVQFVEYQWCV-UHFFFAOYSA-N
XLogP1.13
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate
CID 112702353
N-(5-amino-5-oxopentyl)-5-fluoro-2-methylbenzamide
CID 84594465
4-fluoro-N-(4-hydroxybutyl)-2-methylbenzamide
CID 106841516
4-fluoro-2-methyl-N-(5-methylsulfanylpentyl)benzamide
CID 104920099
N-[3-(dimethylamino)-3-oxopropyl]-4-fluoro-2-methylbenzamide
CID 112702497
4-fluoro-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylbenzamide
CID 115745663
N-[3-(2-chloroethoxy)propyl]-4-fluoro-2-methylbenzamide
CID 114171292
N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide
CID 60875259
2,4-difluoro-N-[4-(4-fluoro-2-methylanilino)-4-oxobutyl]benzamide
CID 30492931
4-fluoro-2-methyl-N-[2-(2-methylphenyl)ethyl]benzamide
CID 115745181
4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 115745095
2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 120526481

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide (CID 112702489) is N-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide is Cc1cc(F)ccc1C(=O)NCCCC(N)=O.
What is the InChIKey of N-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide?
The InChIKey is ALNBVQFVEYQWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-8-7-9(13)4-5-10(8)12(17)15-6-2-3-11(14)16/h4-5,7H,2-3,6H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide?
N-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide has a molecular weight of 238.26 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide is sourced from PubChem (CID 112702489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).