1-(isocyanatomethyl)-2-(trifluoromethyl)benzene

C9H6F3NO — CID 58295752

IUPAC1-(isocyanatomethyl)-2-(trifluoromethyl)benzene
SMILESO=C=NCc1ccccc1C(F)(F)F
InChIInChI=1S/C9H6F3NO/c10-9(11,12)8-4-2-1-3-7(8)5-13-6-14/h1-4H,5H2
InChIKeyYSFIDUZQUVVVLY-UHFFFAOYSA-N
MW201.15 g/mol
LogP2.54
Rot. Bonds2

About 1-(isocyanatomethyl)-2-(trifluoromethyl)benzene

1-(isocyanatomethyl)-2-(trifluoromethyl)benzene (PubChem CID 58295752) has the molecular formula C9H6F3NO and a molecular weight of 201.15 g/mol. Its IUPAC name is 1-(isocyanatomethyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(isocyanatomethyl)-2-(trifluoromethyl)benzene
PubChem CID58295752
Molecular FormulaC9H6F3NO
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Name1-(isocyanatomethyl)-2-(trifluoromethyl)benzene
SMILESO=C=NCc1ccccc1C(F)(F)F
InChIInChI=1S/C9H6F3NO/c10-9(11,12)8-4-2-1-3-7(8)5-13-6-14/h1-4H,5H2
InChIKeyYSFIDUZQUVVVLY-UHFFFAOYSA-N
XLogP2.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(isocyanatomethyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(isocyanatomethyl)-2-(trifluoromethyl)benzene (CID 58295752) is 1-(isocyanatomethyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(isocyanatomethyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(isocyanatomethyl)-2-(trifluoromethyl)benzene is O=C=NCc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(isocyanatomethyl)-2-(trifluoromethyl)benzene?
The InChIKey is YSFIDUZQUVVVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO/c10-9(11,12)8-4-2-1-3-7(8)5-13-6-14/h1-4H,5H2.
What are the key properties of 1-(isocyanatomethyl)-2-(trifluoromethyl)benzene?
1-(isocyanatomethyl)-2-(trifluoromethyl)benzene has a molecular weight of 201.15 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 58295752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).