2-(hydroxymethyl)-3-iodo-4-(trifluoromethyl)benzonitrile

C9H5F3INO — CID 171024731

IUPAC2-(hydroxymethyl)-3-iodo-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(I)c1CO
InChIInChI=1S/C9H5F3INO/c10-9(11,12)7-2-1-5(3-14)6(4-15)8(7)13/h1-2,15H,4H2
InChIKeyHXHQHZTVWWNJCK-UHFFFAOYSA-N
MW327.04 g/mol
LogP2.67
Rot. Bonds1

About 2-(hydroxymethyl)-3-iodo-4-(trifluoromethyl)benzonitrile

2-(hydroxymethyl)-3-iodo-4-(trifluoromethyl)benzonitrile (PubChem CID 171024731) has the molecular formula C9H5F3INO and a molecular weight of 327.04 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-iodo-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-iodo-4-(trifluoromethyl)benzonitrile
PubChem CID171024731
Molecular FormulaC9H5F3INO
Molecular Weight327.04 g/mol
Exact Mass326.94
IUPAC Name2-(hydroxymethyl)-3-iodo-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(I)c1CO
InChIInChI=1S/C9H5F3INO/c10-9(11,12)7-2-1-5(3-14)6(4-15)8(7)13/h1-2,15H,4H2
InChIKeyHXHQHZTVWWNJCK-UHFFFAOYSA-N
XLogP2.67
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.04
LogP ≤ 52.67
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

ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134644098
3-fluoro-2-(hydroxymethyl)-6-(trifluoromethyl)benzonitrile
CID 131576499
3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile
CID 119020343
2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile
CID 170995858
5-iodo-2-(trifluoromethyl)benzonitrile
CID 66762150
2-hydroxy-3,4-bis(trifluoromethyl)benzonitrile
CID 134639144
2-[2-bromo-3-cyano-6-(trifluoromethyl)phenyl]acetic acid
CID 119005861
4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 118997715
ethyl 2-[6-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetate
CID 134614197
[2-nitro-3,6-bis(trifluoromethyl)phenyl]methanol
CID 134638915
[2,6-bis(trifluoromethyl)phenyl]methanol
CID 15346431
5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile
CID 131583247

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-iodo-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(hydroxymethyl)-3-iodo-4-(trifluoromethyl)benzonitrile (CID 171024731) is 2-(hydroxymethyl)-3-iodo-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(hydroxymethyl)-3-iodo-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(hydroxymethyl)-3-iodo-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)c(I)c1CO.
What is the InChIKey of 2-(hydroxymethyl)-3-iodo-4-(trifluoromethyl)benzonitrile?
The InChIKey is HXHQHZTVWWNJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3INO/c10-9(11,12)7-2-1-5(3-14)6(4-15)8(7)13/h1-2,15H,4H2.
What are the key properties of 2-(hydroxymethyl)-3-iodo-4-(trifluoromethyl)benzonitrile?
2-(hydroxymethyl)-3-iodo-4-(trifluoromethyl)benzonitrile has a molecular weight of 327.04 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-iodo-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171024731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).