N-but-2-ynyl-2-fluoro-4-methoxybenzamide

C12H12FNO2 — CID 103868606

IUPACN-but-2-ynyl-2-fluoro-4-methoxybenzamide
SMILESCC#CCNC(=O)c1ccc(OC)cc1F
InChIInChI=1S/C12H12FNO2/c1-3-4-7-14-12(15)10-6-5-9(16-2)8-11(10)13/h5-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyLTDDHLHZRDBMGO-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.59
Rot. Bonds3

About N-but-2-ynyl-2-fluoro-4-methoxybenzamide

N-but-2-ynyl-2-fluoro-4-methoxybenzamide (PubChem CID 103868606) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is N-but-2-ynyl-2-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-but-2-ynyl-2-fluoro-4-methoxybenzamide
PubChem CID103868606
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC NameN-but-2-ynyl-2-fluoro-4-methoxybenzamide
SMILESCC#CCNC(=O)c1ccc(OC)cc1F
InChIInChI=1S/C12H12FNO2/c1-3-4-7-14-12(15)10-6-5-9(16-2)8-11(10)13/h5-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyLTDDHLHZRDBMGO-UHFFFAOYSA-N
XLogP1.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-methoxy-N-pent-3-ynylbenzamide
CID 103951557
N-(2-chloroethyl)-2-fluoro-4-methoxybenzamide
CID 102883572
2-fluoro-N-(2-hydroxybutyl)-4-methoxybenzamide
CID 102882133
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 30691396
N-(2-bromopropyl)-2-fluoro-4-methoxybenzamide
CID 102885225
N-[2-(ethylamino)-2-oxoethyl]-2-fluoro-4-methoxybenzamide
CID 9224867
N-(3-ethyl-2-hydroxypentyl)-2-fluoro-4-methoxybenzamide
CID 103658335
2-fluoro-N,4-dimethoxybenzamide
CID 103606176
2-fluoro-4-methoxy-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzamide
CID 102882104
ethyl 2-[(2-fluoro-4-methoxybenzoyl)amino]acetate
CID 87037221
2-amino-4-methoxy-N-pent-3-ynylbenzamide
CID 116644060
N-[2-(diethylamino)ethyl]-2-fluoro-4-methoxybenzamide
CID 103602887

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-2-fluoro-4-methoxybenzamide?
The IUPAC name of N-but-2-ynyl-2-fluoro-4-methoxybenzamide (CID 103868606) is N-but-2-ynyl-2-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-but-2-ynyl-2-fluoro-4-methoxybenzamide?
The canonical SMILES for N-but-2-ynyl-2-fluoro-4-methoxybenzamide is CC#CCNC(=O)c1ccc(OC)cc1F.
What is the InChIKey of N-but-2-ynyl-2-fluoro-4-methoxybenzamide?
The InChIKey is LTDDHLHZRDBMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-3-4-7-14-12(15)10-6-5-9(16-2)8-11(10)13/h5-6,8H,7H2,1-2H3,(H,14,15).
What are the key properties of N-but-2-ynyl-2-fluoro-4-methoxybenzamide?
N-but-2-ynyl-2-fluoro-4-methoxybenzamide has a molecular weight of 221.23 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-2-fluoro-4-methoxybenzamide is sourced from PubChem (CID 103868606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).