4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile

C9H6F3IN2 — CID 171019220

IUPAC4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)c(CN)cc1I
InChIInChI=1S/C9H6F3IN2/c10-9(11,12)7-1-6(4-15)8(13)2-5(7)3-14/h1-2H,3,14H2
InChIKeyPDHBQYYKXSLLIJ-UHFFFAOYSA-N
MW326.06 g/mol
LogP2.64
Rot. Bonds1

About 4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile

4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile (PubChem CID 171019220) has the molecular formula C9H6F3IN2 and a molecular weight of 326.06 g/mol. Its IUPAC name is 4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile
PubChem CID171019220
Molecular FormulaC9H6F3IN2
Molecular Weight326.06 g/mol
Exact Mass325.95
IUPAC Name4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)c(CN)cc1I
InChIInChI=1S/C9H6F3IN2/c10-9(11,12)7-1-6(4-15)8(13)2-5(7)3-14/h1-2H,3,14H2
InChIKeyPDHBQYYKXSLLIJ-UHFFFAOYSA-N
XLogP2.64
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.06
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(aminomethyl)-2-iodo-5-methylbenzonitrile
CID 171018933
3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile
CID 171019295
ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654912
4-cyano-5-iodo-2-(trifluoromethyl)benzamide
CID 171024844
5-(aminomethyl)-4-chloro-2-(trifluoromethyl)benzonitrile
CID 171015389
4-cyano-5-iodo-2-(trifluoromethyl)benzenesulfonyl chloride
CID 118844890
4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 118997715
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 134618135
4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonamide
CID 154727788
methyl 5-(aminomethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134645755
[4-iodo-2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 127262587

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile (CID 171019220) is 4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)c(CN)cc1I.
What is the InChIKey of 4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile?
The InChIKey is PDHBQYYKXSLLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3IN2/c10-9(11,12)7-1-6(4-15)8(13)2-5(7)3-14/h1-2H,3,14H2.
What are the key properties of 4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile?
4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile has a molecular weight of 326.06 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171019220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).