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

C9H6F3IN2 — CID 171019295

IUPAC3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(CN)c(I)c(C(F)(F)F)c1
InChIInChI=1S/C9H6F3IN2/c10-9(11,12)7-2-5(3-14)1-6(4-15)8(7)13/h1-2H,4,15H2
InChIKeyCWLNAFJZWQNEOZ-UHFFFAOYSA-N
MW326.06 g/mol
LogP2.64
Rot. Bonds1

About 3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile

3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile (PubChem CID 171019295) has the molecular formula C9H6F3IN2 and a molecular weight of 326.06 g/mol. Its IUPAC name is 3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile
PubChem CID171019295
Molecular FormulaC9H6F3IN2
Molecular Weight326.06 g/mol
Exact Mass325.95
IUPAC Name3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(CN)c(I)c(C(F)(F)F)c1
InChIInChI=1S/C9H6F3IN2/c10-9(11,12)7-2-5(3-14)1-6(4-15)8(7)13/h1-2H,4,15H2
InChIKeyCWLNAFJZWQNEOZ-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'}

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Related Compounds

4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile
CID 171019220
4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile
CID 171015306
ethyl 2-[2-(aminomethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134655045
4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile
CID 166637967
4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile
CID 171020014
2-[5-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetic acid
CID 134629969
3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile
CID 130971497
4-(aminomethyl)-2,6-bis(trifluoromethyl)benzonitrile
CID 134623563
5-(aminomethyl)-4-chloro-2-(trifluoromethyl)benzonitrile
CID 171015389
2-[2-(chloromethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetic acid
CID 134619967
2-(aminomethyl)-6-(trifluoromethyl)benzonitrile
CID 86617537
3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
CID 162523451

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile (CID 171019295) is 3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile is N#Cc1cc(CN)c(I)c(C(F)(F)F)c1.
What is the InChIKey of 3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile?
The InChIKey is CWLNAFJZWQNEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3IN2/c10-9(11,12)7-2-5(3-14)1-6(4-15)8(7)13/h1-2H,4,15H2.
What are the key properties of 3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile?
3-(aminomethyl)-4-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 3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171019295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).