N-butyl-N-(3-ethylhex-4-yn-3-yl)-2,4-difluorobenzamide

C19H25F2NO — CID 21494508

IUPACN-butyl-N-(3-ethylhex-4-yn-3-yl)-2,4-difluorobenzamide
SMILESCC#CC(CC)(CC)N(CCCC)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H25F2NO/c1-5-9-13-22(19(7-3,8-4)12-6-2)18(23)16-11-10-15(20)14-17(16)21/h10-11,14H,5,7-9,13H2,1-4H3
InChIKeyFDMDFTJNDWHBOV-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.79
Rot. Bonds7

About N-butyl-N-(3-ethylhex-4-yn-3-yl)-2,4-difluorobenzamide

N-butyl-N-(3-ethylhex-4-yn-3-yl)-2,4-difluorobenzamide (PubChem CID 21494508) has the molecular formula C19H25F2NO and a molecular weight of 321.41 g/mol. Its IUPAC name is N-butyl-N-(3-ethylhex-4-yn-3-yl)-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-butyl-N-(3-ethylhex-4-yn-3-yl)-2,4-difluorobenzamide
PubChem CID21494508
Molecular FormulaC19H25F2NO
Molecular Weight321.41 g/mol
Exact Mass321.19
IUPAC NameN-butyl-N-(3-ethylhex-4-yn-3-yl)-2,4-difluorobenzamide
SMILESCC#CC(CC)(CC)N(CCCC)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H25F2NO/c1-5-9-13-22(19(7-3,8-4)12-6-2)18(23)16-11-10-15(20)14-17(16)21/h10-11,14H,5,7-9,13H2,1-4H3
InChIKeyFDMDFTJNDWHBOV-UHFFFAOYSA-N
XLogP4.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-butyl-N-(3-ethylhex-4-yn-3-yl)-2,4-difluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-N-(2,4-difluorobenzoyl)-2,4-difluorobenzamide
CID 91717088
N-butyl-2,4-difluoro-N-methylbenzamide
CID 86978137
N-(2-bromoethyl)-N-butyl-2,4-difluorobenzamide
CID 80662300
2-[butyl(cyclopropyl)amino]-1-(2,4-difluorophenyl)ethanone
CID 61445644
2-[butyl(2-hydroxyethyl)amino]-1-(2,4-difluorophenyl)ethanone
CID 62050932
N,N-bis(2-ethylhexyl)-2,4-difluorobenzamide
CID 91717598
N-butyl-N-cyclopropyl-4-fluoro-2-hydroxybenzamide
CID 103887557
N-ethyl-2,4-difluoro-N-(2-hydroxyethyl)benzamide
CID 60653825
1-(2,4-difluorophenyl)-2-hexoxyethanone
CID 43800649
1-(2,4-difluorophenyl)dodecan-1-one
CID 65448734
2,4-difluoro-N-(piperidin-2-ylmethyl)-N-propylbenzamide
CID 106625849
N-(2-bromoethyl)-N-ethyl-2,4-difluorobenzamide
CID 80661130

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(3-ethylhex-4-yn-3-yl)-2,4-difluorobenzamide?
The IUPAC name of N-butyl-N-(3-ethylhex-4-yn-3-yl)-2,4-difluorobenzamide (CID 21494508) is N-butyl-N-(3-ethylhex-4-yn-3-yl)-2,4-difluorobenzamide.
What is the SMILES notation for N-butyl-N-(3-ethylhex-4-yn-3-yl)-2,4-difluorobenzamide?
The canonical SMILES for N-butyl-N-(3-ethylhex-4-yn-3-yl)-2,4-difluorobenzamide is CC#CC(CC)(CC)N(CCCC)C(=O)c1ccc(F)cc1F.
What is the InChIKey of N-butyl-N-(3-ethylhex-4-yn-3-yl)-2,4-difluorobenzamide?
The InChIKey is FDMDFTJNDWHBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO/c1-5-9-13-22(19(7-3,8-4)12-6-2)18(23)16-11-10-15(20)14-17(16)21/h10-11,14H,5,7-9,13H2,1-4H3.
What are the key properties of N-butyl-N-(3-ethylhex-4-yn-3-yl)-2,4-difluorobenzamide?
N-butyl-N-(3-ethylhex-4-yn-3-yl)-2,4-difluorobenzamide has a molecular weight of 321.41 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(3-ethylhex-4-yn-3-yl)-2,4-difluorobenzamide is sourced from PubChem (CID 21494508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).