4-fluoro-N-(3-methylpent-1-yn-3-yl)benzamide

C13H14FNO — CID 3916831

IUPAC4-fluoro-N-(3-methylpent-1-yn-3-yl)benzamide
SMILESC#CC(C)(CC)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO/c1-4-13(3,5-2)15-12(16)10-6-8-11(14)9-7-10/h1,6-9H,5H2,2-3H3,(H,15,16)
InChIKeyWJFXWWSOEYYPBI-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.36
Rot. Bonds3

About 4-fluoro-N-(3-methylpent-1-yn-3-yl)benzamide

4-fluoro-N-(3-methylpent-1-yn-3-yl)benzamide (PubChem CID 3916831) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 4-fluoro-N-(3-methylpent-1-yn-3-yl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-(3-methylpent-1-yn-3-yl)benzamide
PubChem CID3916831
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name4-fluoro-N-(3-methylpent-1-yn-3-yl)benzamide
SMILESC#CC(C)(CC)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO/c1-4-13(3,5-2)15-12(16)10-6-8-11(14)9-7-10/h1,6-9H,5H2,2-3H3,(H,15,16)
InChIKeyWJFXWWSOEYYPBI-UHFFFAOYSA-N
XLogP2.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid
CID 79806593
3,4,5-trimethoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzamide
CID 709973
N-(2-cyanopropan-2-yl)-4-fluorobenzamide
CID 60966958
N-[3-(aminomethyl)pentan-3-yl]-4-fluorobenzamide;hydrochloride
CID 119570827
2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 45122380
4-(18F)fluoro-N-prop-2-ynyl(18F)benzamide
CID 87412012
3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 64670730
N-(2-cyanobutan-2-yl)-4-ethylbenzamide
CID 51089526
4-fluoro-N-(2-hydroxy-2-methylbutyl)benzamide
CID 65107691
2-(2,4-difluoroanilino)-N-[(3R)-3-methylpent-1-yn-3-yl]pyridine-3-carboxamide
CID 118394249
2-amino-2-[(4-fluorobenzoyl)amino]propanoic acid
CID 140553951
3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 79795980

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-methylpent-1-yn-3-yl)benzamide?
The IUPAC name of 4-fluoro-N-(3-methylpent-1-yn-3-yl)benzamide (CID 3916831) is 4-fluoro-N-(3-methylpent-1-yn-3-yl)benzamide.
What is the SMILES notation for 4-fluoro-N-(3-methylpent-1-yn-3-yl)benzamide?
The canonical SMILES for 4-fluoro-N-(3-methylpent-1-yn-3-yl)benzamide is C#CC(C)(CC)NC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-(3-methylpent-1-yn-3-yl)benzamide?
The InChIKey is WJFXWWSOEYYPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-4-13(3,5-2)15-12(16)10-6-8-11(14)9-7-10/h1,6-9H,5H2,2-3H3,(H,15,16).
What are the key properties of 4-fluoro-N-(3-methylpent-1-yn-3-yl)benzamide?
4-fluoro-N-(3-methylpent-1-yn-3-yl)benzamide has a molecular weight of 219.26 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-methylpent-1-yn-3-yl)benzamide is sourced from PubChem (CID 3916831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).