2-isocyanato-1-methoxy-3-(trifluoromethyl)benzene

C9H6F3NO2 — CID 170997128

IUPAC2-isocyanato-1-methoxy-3-(trifluoromethyl)benzene
SMILESCOc1cccc(C(F)(F)F)c1N=C=O
InChIInChI=1S/C9H6F3NO2/c1-15-7-4-2-3-6(9(10,11)12)8(7)13-5-14/h2-4H,1H3
InChIKeyCZIJAHSPKTXUPH-UHFFFAOYSA-N
MW217.15 g/mol
LogP2.68
Rot. Bonds2

About 2-isocyanato-1-methoxy-3-(trifluoromethyl)benzene

2-isocyanato-1-methoxy-3-(trifluoromethyl)benzene (PubChem CID 170997128) has the molecular formula C9H6F3NO2 and a molecular weight of 217.15 g/mol. Its IUPAC name is 2-isocyanato-1-methoxy-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-isocyanato-1-methoxy-3-(trifluoromethyl)benzene
PubChem CID170997128
Molecular FormulaC9H6F3NO2
Molecular Weight217.15 g/mol
Exact Mass217.04
IUPAC Name2-isocyanato-1-methoxy-3-(trifluoromethyl)benzene
SMILESCOc1cccc(C(F)(F)F)c1N=C=O
InChIInChI=1S/C9H6F3NO2/c1-15-7-4-2-3-6(9(10,11)12)8(7)13-5-14/h2-4H,1H3
InChIKeyCZIJAHSPKTXUPH-UHFFFAOYSA-N
XLogP2.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-N'-[2-methoxy-6-(trifluoromethyl)phenyl]methanimidamide
CID 20763465
2-fluoro-1-methoxy-3-(trifluoromethyl)benzene
CID 2774768
ethyl 2-isocyanato-3-(trifluoromethyl)benzoate
CID 150058107
ethane;1-methoxy-2-(trifluoromethyl)benzene
CID 143508037
2-methoxy-6-(trifluoromethyl)benzenethiol
CID 18417566
1-isocyanato-2-(trifluoromethyl)benzene
CID 16794
1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene
CID 155977708
2-iodo-1-isocyanato-3-methoxybenzene
CID 91870840
N'-(2,6-dimethoxyphenyl)methanediimine
CID 150583990
1-[2-methoxy-6-(trifluoromethyl)phenyl]ethanamine
CID 84684450
2-[2-methoxy-6-(trifluoromethyl)phenyl]sulfonylacetonitrile
CID 118335163
1-[2-methoxy-6-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 117369605

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1-methoxy-3-(trifluoromethyl)benzene?
The IUPAC name of 2-isocyanato-1-methoxy-3-(trifluoromethyl)benzene (CID 170997128) is 2-isocyanato-1-methoxy-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-isocyanato-1-methoxy-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-isocyanato-1-methoxy-3-(trifluoromethyl)benzene is COc1cccc(C(F)(F)F)c1N=C=O.
What is the InChIKey of 2-isocyanato-1-methoxy-3-(trifluoromethyl)benzene?
The InChIKey is CZIJAHSPKTXUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO2/c1-15-7-4-2-3-6(9(10,11)12)8(7)13-5-14/h2-4H,1H3.
What are the key properties of 2-isocyanato-1-methoxy-3-(trifluoromethyl)benzene?
2-isocyanato-1-methoxy-3-(trifluoromethyl)benzene has a molecular weight of 217.15 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-methoxy-3-(trifluoromethyl)benzene is sourced from PubChem (CID 170997128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).