3-amino-2,5-difluoro-N-methyl-N-pentylbenzamide

C13H18F2N2O — CID 107120492

IUPAC3-amino-2,5-difluoro-N-methyl-N-pentylbenzamide
SMILESCCCCCN(C)C(=O)c1cc(F)cc(N)c1F
InChIInChI=1S/C13H18F2N2O/c1-3-4-5-6-17(2)13(18)10-7-9(14)8-11(16)12(10)15/h7-8H,3-6,16H2,1-2H3
InChIKeyAIFPIOQUDRFVOW-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.81
Rot. Bonds5

About 3-amino-2,5-difluoro-N-methyl-N-pentylbenzamide

3-amino-2,5-difluoro-N-methyl-N-pentylbenzamide (PubChem CID 107120492) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-amino-2,5-difluoro-N-methyl-N-pentylbenzamide.

Molecular Properties

Compound Name3-amino-2,5-difluoro-N-methyl-N-pentylbenzamide
PubChem CID107120492
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-amino-2,5-difluoro-N-methyl-N-pentylbenzamide
SMILESCCCCCN(C)C(=O)c1cc(F)cc(N)c1F
InChIInChI=1S/C13H18F2N2O/c1-3-4-5-6-17(2)13(18)10-7-9(14)8-11(16)12(10)15/h7-8H,3-6,16H2,1-2H3
InChIKeyAIFPIOQUDRFVOW-UHFFFAOYSA-N
XLogP2.81
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-difluoro-N-methyl-N-pentyl-3-sulfamoylbenzamide
CID 65387387
3-amino-2,5-difluoro-N-methyl-N-(2-methylsulfonylethyl)benzamide
CID 107121238
3-amino-N-(2,2-difluoroethyl)-2,5-difluoro-N-methylbenzamide
CID 107121456
3-amino-N-[2-(ethylamino)-2-oxoethyl]-2,5-difluoro-N-methylbenzamide
CID 107120734
3-amino-N-butyl-2,5-difluorobenzamide
CID 107120407
5-amino-N-butyl-2,4-difluoro-N-methylbenzamide
CID 61091185
3-amino-N-ethyl-2,5-difluoro-N-(2-hydroxyethyl)benzamide
CID 107120608
3-amino-2,5-difluoro-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 107120541
N-butyl-4-fluoro-2-hydroxy-N-methylbenzamide
CID 103829638
4-amino-N,6-dimethyl-N-pentylpyridine-3-carboxamide
CID 81236445
4-fluoro-2-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 60875056
5-amino-N-butyl-2-fluoro-N-methylbenzamide
CID 43510775

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,5-difluoro-N-methyl-N-pentylbenzamide?
The IUPAC name of 3-amino-2,5-difluoro-N-methyl-N-pentylbenzamide (CID 107120492) is 3-amino-2,5-difluoro-N-methyl-N-pentylbenzamide.
What is the SMILES notation for 3-amino-2,5-difluoro-N-methyl-N-pentylbenzamide?
The canonical SMILES for 3-amino-2,5-difluoro-N-methyl-N-pentylbenzamide is CCCCCN(C)C(=O)c1cc(F)cc(N)c1F.
What is the InChIKey of 3-amino-2,5-difluoro-N-methyl-N-pentylbenzamide?
The InChIKey is AIFPIOQUDRFVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-3-4-5-6-17(2)13(18)10-7-9(14)8-11(16)12(10)15/h7-8H,3-6,16H2,1-2H3.
What are the key properties of 3-amino-2,5-difluoro-N-methyl-N-pentylbenzamide?
3-amino-2,5-difluoro-N-methyl-N-pentylbenzamide has a molecular weight of 256.30 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,5-difluoro-N-methyl-N-pentylbenzamide is sourced from PubChem (CID 107120492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).