N-(3-amino-3-oxoprop-1-en-2-yl)-N-ethyl-2-fluorobenzamide

C12H13FN2O2 — CID 175462832

IUPACN-(3-amino-3-oxoprop-1-en-2-yl)-N-ethyl-2-fluorobenzamide
SMILESC=C(C(N)=O)N(CC)C(=O)c1ccccc1F
InChIInChI=1S/C12H13FN2O2/c1-3-15(8(2)11(14)16)12(17)9-6-4-5-7-10(9)13/h4-7H,2-3H2,1H3,(H2,14,16)
InChIKeyCJGMOVQOHLLGCQ-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.29
Rot. Bonds4

About N-(3-amino-3-oxoprop-1-en-2-yl)-N-ethyl-2-fluorobenzamide

N-(3-amino-3-oxoprop-1-en-2-yl)-N-ethyl-2-fluorobenzamide (PubChem CID 175462832) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is N-(3-amino-3-oxoprop-1-en-2-yl)-N-ethyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxoprop-1-en-2-yl)-N-ethyl-2-fluorobenzamide
PubChem CID175462832
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC NameN-(3-amino-3-oxoprop-1-en-2-yl)-N-ethyl-2-fluorobenzamide
SMILESC=C(C(N)=O)N(CC)C(=O)c1ccccc1F
InChIInChI=1S/C12H13FN2O2/c1-3-15(8(2)11(14)16)12(17)9-6-4-5-7-10(9)13/h4-7H,2-3H2,1H3,(H2,14,16)
InChIKeyCJGMOVQOHLLGCQ-UHFFFAOYSA-N
XLogP1.29
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-(2-fluorobenzoyl)-N-(2-methylprop-2-enyl)benzamide
CID 91711960
N-(3-carbamoylphenyl)-N-ethyl-2-fluorobenzamide
CID 67278413
2-[ethyl-[2-(2-fluorophenyl)-2-oxoethyl]amino]acetamide
CID 103103098
N-(3-aminopropyl)-2-fluoro-N-propylbenzamide
CID 43136602
3-(diethylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one
CID 112679711
2-fluorobenzamide;dihydrochloride
CID 22563899
N-[2-[[amino(diethylamino)methylidene]amino]ethyl]-2-fluorobenzamide
CID 111075663
propyl 2-[(2-fluorobenzoyl)-methylamino]acetate
CID 91711904
2-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 60794014
N-(2-amino-2-oxoethyl)-N-ethyl-2,3-difluorobenzamide
CID 103101747
methyl 2-[(2-fluorobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62953294
2-fluorobenzoyl chloride
CID 9808

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxoprop-1-en-2-yl)-N-ethyl-2-fluorobenzamide?
The IUPAC name of N-(3-amino-3-oxoprop-1-en-2-yl)-N-ethyl-2-fluorobenzamide (CID 175462832) is N-(3-amino-3-oxoprop-1-en-2-yl)-N-ethyl-2-fluorobenzamide.
What is the SMILES notation for N-(3-amino-3-oxoprop-1-en-2-yl)-N-ethyl-2-fluorobenzamide?
The canonical SMILES for N-(3-amino-3-oxoprop-1-en-2-yl)-N-ethyl-2-fluorobenzamide is C=C(C(N)=O)N(CC)C(=O)c1ccccc1F.
What is the InChIKey of N-(3-amino-3-oxoprop-1-en-2-yl)-N-ethyl-2-fluorobenzamide?
The InChIKey is CJGMOVQOHLLGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-3-15(8(2)11(14)16)12(17)9-6-4-5-7-10(9)13/h4-7H,2-3H2,1H3,(H2,14,16).
What are the key properties of N-(3-amino-3-oxoprop-1-en-2-yl)-N-ethyl-2-fluorobenzamide?
N-(3-amino-3-oxoprop-1-en-2-yl)-N-ethyl-2-fluorobenzamide has a molecular weight of 236.25 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxoprop-1-en-2-yl)-N-ethyl-2-fluorobenzamide is sourced from PubChem (CID 175462832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).