2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile

C9H6F3N3O2 — CID 171024812

IUPAC2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)cc([N+](=O)[O-])c1CN
InChIInChI=1S/C9H6F3N3O2/c10-9(11,12)6-1-5(3-13)7(4-14)8(2-6)15(16)17/h1-2H,4,14H2
InChIKeyNEBLPUZCXBQGFU-UHFFFAOYSA-N
MW245.16 g/mol
LogP1.94
Rot. Bonds2

About 2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile

2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile (PubChem CID 171024812) has the molecular formula C9H6F3N3O2 and a molecular weight of 245.16 g/mol. Its IUPAC name is 2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile
PubChem CID171024812
Molecular FormulaC9H6F3N3O2
Molecular Weight245.16 g/mol
Exact Mass245.04
IUPAC Name2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)cc([N+](=O)[O-])c1CN
InChIInChI=1S/C9H6F3N3O2/c10-9(11,12)6-1-5(3-13)7(4-14)8(2-6)15(16)17/h1-2H,4,14H2
InChIKeyNEBLPUZCXBQGFU-UHFFFAOYSA-N
XLogP1.94
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-5-bromo-3-nitrobenzonitrile
CID 171014884
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
2-(bromomethyl)-6-nitro-4-(trifluoromethyl)benzonitrile
CID 171025141
2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile
CID 171003733
2-[3-[2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]ethanol
CID 53423501
[4-methoxy-2-nitro-6-(trifluoromethyl)phenyl]methanamine
CID 171019086
2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile
CID 119002586
2-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzonitrile
CID 131574698
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
2-(4,5-difluoro-2-nitroanilino)-5-(trifluoromethyl)benzonitrile
CID 58625964
2-(cyanomethyl)-5-nitro-4-(trifluoromethyl)benzonitrile
CID 170996488
2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline
CID 160794916

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile (CID 171024812) is 2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)cc([N+](=O)[O-])c1CN.
What is the InChIKey of 2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile?
The InChIKey is NEBLPUZCXBQGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2/c10-9(11,12)6-1-5(3-13)7(4-14)8(2-6)15(16)17/h1-2H,4,14H2.
What are the key properties of 2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile?
2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile has a molecular weight of 245.16 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171024812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).