3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile

C15H13F2N3 — CID 115506950

IUPAC3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1cc(F)cc(F)c1N
InChIInChI=1S/C15H13F2N3/c1-20(9-11-4-2-3-10(5-11)8-18)14-7-12(16)6-13(17)15(14)19/h2-7H,9,19H2,1H3
InChIKeyPOQZLUXGSOOKFT-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.06
Rot. Bonds3

About 3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile

3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile (PubChem CID 115506950) has the molecular formula C15H13F2N3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile
PubChem CID115506950
Molecular FormulaC15H13F2N3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1cc(F)cc(F)c1N
InChIInChI=1S/C15H13F2N3/c1-20(9-11-4-2-3-10(5-11)8-18)14-7-12(16)6-13(17)15(14)19/h2-7H,9,19H2,1H3
InChIKeyPOQZLUXGSOOKFT-UHFFFAOYSA-N
XLogP3.06
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile
CID 55140609
3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
CID 115468933
3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile
CID 61397706
3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile
CID 62969511
3-[[4-amino-2-(difluoromethyl)-N-methylanilino]methyl]benzonitrile
CID 63734285
3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile
CID 62968970
2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile
CID 115499440
3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile
CID 107083015
3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile
CID 107083014
2-[(3-cyanophenyl)methyl-methylamino]acetohydrazide
CID 63585387
3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile
CID 62971110
3-[[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 62983081

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile?
The IUPAC name of 3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile (CID 115506950) is 3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile is CN(Cc1cccc(C#N)c1)c1cc(F)cc(F)c1N.
What is the InChIKey of 3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile?
The InChIKey is POQZLUXGSOOKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3/c1-20(9-11-4-2-3-10(5-11)8-18)14-7-12(16)6-13(17)15(14)19/h2-7H,9,19H2,1H3.
What are the key properties of 3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile?
3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile has a molecular weight of 273.29 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile is sourced from PubChem (CID 115506950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).