4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide

C12H13FN4O — CID 63295986

IUPAC4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
SMILESCn1ccnc1CNC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H13FN4O/c1-17-5-4-15-11(17)7-16-12(18)8-2-3-10(14)9(13)6-8/h2-6H,7,14H2,1H3,(H,16,18)
InChIKeyUDNXLMKNVXXISF-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.07
Rot. Bonds3

About 4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide

4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide (PubChem CID 63295986) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
PubChem CID63295986
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
SMILESCn1ccnc1CNC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H13FN4O/c1-17-5-4-15-11(17)7-16-12(18)8-2-3-10(14)9(13)6-8/h2-6H,7,14H2,1H3,(H,16,18)
InChIKeyUDNXLMKNVXXISF-UHFFFAOYSA-N
XLogP1.07
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63296037
2,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]quinoxaline-6-carboxamide
CID 110440656
3-bromo-4-chloro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 113329947
2,4-diamino-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63296114
5-chloro-2-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63235961
4-(bromomethyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 102851668
4-amino-3-fluoro-N-(pyridin-2-ylmethyl)benzamide
CID 62678700
2,3-difluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 55168082
2-amino-4-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 79721607
N-[(1-methylimidazol-2-yl)methyl]-1H-indazole-5-carboxamide
CID 110468627
4-amino-3-fluoro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106413498
4-amino-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 81242142

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The IUPAC name of 4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide (CID 63295986) is 4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide.
What is the SMILES notation for 4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The canonical SMILES for 4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide is Cn1ccnc1CNC(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The InChIKey is UDNXLMKNVXXISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c1-17-5-4-15-11(17)7-16-12(18)8-2-3-10(14)9(13)6-8/h2-6H,7,14H2,1H3,(H,16,18).
What are the key properties of 4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide?
4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide has a molecular weight of 248.26 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide is sourced from PubChem (CID 63295986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).