5-amino-N-but-3-enyl-2-fluoro-3-methylbenzamide

C12H15FN2O — CID 103296822

IUPAC5-amino-N-but-3-enyl-2-fluoro-3-methylbenzamide
SMILESC=CCCNC(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C12H15FN2O/c1-3-4-5-15-12(16)10-7-9(14)6-8(2)11(10)13/h3,6-7H,1,4-5,14H2,2H3,(H,15,16)
InChIKeySYGCPYBIPPGZLI-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.02
Rot. Bonds4

About 5-amino-N-but-3-enyl-2-fluoro-3-methylbenzamide

5-amino-N-but-3-enyl-2-fluoro-3-methylbenzamide (PubChem CID 103296822) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 5-amino-N-but-3-enyl-2-fluoro-3-methylbenzamide.

Molecular Properties

Compound Name5-amino-N-but-3-enyl-2-fluoro-3-methylbenzamide
PubChem CID103296822
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name5-amino-N-but-3-enyl-2-fluoro-3-methylbenzamide
SMILESC=CCCNC(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C12H15FN2O/c1-3-4-5-15-12(16)10-7-9(14)6-8(2)11(10)13/h3,6-7H,1,4-5,14H2,2H3,(H,15,16)
InChIKeySYGCPYBIPPGZLI-UHFFFAOYSA-N
XLogP2.02
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-fluoro-3-methyl-N-pentylbenzamide
CID 103295782
ethyl 3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propanoate
CID 103296353
tert-butyl N-[3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propyl]carbamate
CID 103296906
5-amino-N-[2-(azepan-1-yl)ethyl]-2-fluoro-3-methylbenzamide
CID 103296218
5-amino-2-fluoro-N,3-dimethyl-N-prop-2-enylbenzamide
CID 103296717
5-amino-N-(2,3-dimethylbutyl)-2-fluoro-3-methylbenzamide
CID 103296542
5-amino-N-(2-cyclopentyloxyethyl)-2-fluoro-3-methylbenzamide
CID 103296491
5-amino-2-fluoro-N-[2-(furan-2-yl)ethyl]-3-methylbenzamide
CID 103296184
5-amino-N-(2-cyclohexyloxyethyl)-2-fluoro-3-methylbenzamide
CID 103296492
5-amino-2-fluoro-3-methyl-N-(2,3,3-trimethylbutyl)benzamide
CID 103296755
5-amino-2-fluoro-3-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 103296905
5-amino-2-fluoro-3-methyl-N-[(4-methylthiophen-3-yl)methyl]benzamide
CID 103296656

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-but-3-enyl-2-fluoro-3-methylbenzamide?
The IUPAC name of 5-amino-N-but-3-enyl-2-fluoro-3-methylbenzamide (CID 103296822) is 5-amino-N-but-3-enyl-2-fluoro-3-methylbenzamide.
What is the SMILES notation for 5-amino-N-but-3-enyl-2-fluoro-3-methylbenzamide?
The canonical SMILES for 5-amino-N-but-3-enyl-2-fluoro-3-methylbenzamide is C=CCCNC(=O)c1cc(N)cc(C)c1F.
What is the InChIKey of 5-amino-N-but-3-enyl-2-fluoro-3-methylbenzamide?
The InChIKey is SYGCPYBIPPGZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-3-4-5-15-12(16)10-7-9(14)6-8(2)11(10)13/h3,6-7H,1,4-5,14H2,2H3,(H,15,16).
What are the key properties of 5-amino-N-but-3-enyl-2-fluoro-3-methylbenzamide?
5-amino-N-but-3-enyl-2-fluoro-3-methylbenzamide has a molecular weight of 222.26 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-but-3-enyl-2-fluoro-3-methylbenzamide is sourced from PubChem (CID 103296822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).