3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide

C16H17FN2O — CID 62331910

IUPAC3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide
SMILESCc1cccc(C)c1NCc1cc(C(N)=O)ccc1F
InChIInChI=1S/C16H17FN2O/c1-10-4-3-5-11(2)15(10)19-9-13-8-12(16(18)20)6-7-14(13)17/h3-8,19H,9H2,1-2H3,(H2,18,20)
InChIKeyBVNNDYCQNSHWMX-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.15
Rot. Bonds4

About 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide

3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide (PubChem CID 62331910) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide
PubChem CID62331910
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide
SMILESCc1cccc(C)c1NCc1cc(C(N)=O)ccc1F
InChIInChI=1S/C16H17FN2O/c1-10-4-3-5-11(2)15(10)19-9-13-8-12(16(18)20)6-7-14(13)17/h3-8,19H,9H2,1-2H3,(H2,18,20)
InChIKeyBVNNDYCQNSHWMX-UHFFFAOYSA-N
XLogP3.15
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452793
4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid
CID 107453378
3-[(3-chloro-2-methylanilino)methyl]-4-fluorobenzamide
CID 28572210
3-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]-4-fluorobenzamide
CID 79099918
3-[(3-ethynylanilino)methyl]-4-fluorobenzamide
CID 28564172
4-fluoro-3-[(propan-2-ylamino)methyl]benzamide
CID 24694362
4-[(2-fluoro-5-methylphenyl)methylamino]benzamide
CID 103830288
3-[(2,3-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452422
4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzamide
CID 79100839
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 62331907
3-fluoro-4-[(4-fluoro-3-methylanilino)methyl]benzamide
CID 62810109
4-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbenzamide
CID 115951248

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide?
The IUPAC name of 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide (CID 62331910) is 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide.
What is the SMILES notation for 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide?
The canonical SMILES for 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide is Cc1cccc(C)c1NCc1cc(C(N)=O)ccc1F.
What is the InChIKey of 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide?
The InChIKey is BVNNDYCQNSHWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-10-4-3-5-11(2)15(10)19-9-13-8-12(16(18)20)6-7-14(13)17/h3-8,19H,9H2,1-2H3,(H2,18,20).
What are the key properties of 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide?
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide has a molecular weight of 272.32 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide is sourced from PubChem (CID 62331910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).