4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene

C9H6F3NO3 — CID 169352878

IUPAC4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene
SMILESCOc1ccc(N=C=O)cc1OC(F)(F)F
InChIInChI=1S/C9H6F3NO3/c1-15-7-3-2-6(13-5-14)4-8(7)16-9(10,11)12/h2-4H,1H3
InChIKeyWSYDABOPYGVSDF-UHFFFAOYSA-N
MW233.14 g/mol
LogP2.56
Rot. Bonds3

About 4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene

4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene (PubChem CID 169352878) has the molecular formula C9H6F3NO3 and a molecular weight of 233.14 g/mol. Its IUPAC name is 4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene
PubChem CID169352878
Molecular FormulaC9H6F3NO3
Molecular Weight233.14 g/mol
Exact Mass233.03
IUPAC Name4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene
SMILESCOc1ccc(N=C=O)cc1OC(F)(F)F
InChIInChI=1S/C9H6F3NO3/c1-15-7-3-2-6(13-5-14)4-8(7)16-9(10,11)12/h2-4H,1H3
InChIKeyWSYDABOPYGVSDF-UHFFFAOYSA-N
XLogP2.56
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene
CID 86652696
4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene
CID 169355921
4-isocyanato-2-methoxy-1-methylsulfonylbenzene
CID 87532233
4-methoxy-3-(trifluoromethoxy)phenol
CID 67275723
4-iodo-1-methoxy-2-(trifluoromethoxy)benzene
CID 68685486
1-methoxy-4-methylsulfanyl-2-(trifluoromethoxy)benzene
CID 170999445
methyl N-(4-isocyanato-2-methoxyphenyl)carbamate
CID 169354298
3-(4-isocyanato-2-methoxyphenoxy)pyridine
CID 169354283
(4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene
CID 21242740
2-fluoro-4-(3-isocyanatophenyl)-1-methoxybenzene
CID 169355024
2-cyclohexyl-4-isocyanato-1-methoxybenzene
CID 83918542
1,2-dimethoxy-4-(trifluoromethoxy)benzene
CID 58342037

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene?
The IUPAC name of 4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene (CID 169352878) is 4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene?
The canonical SMILES for 4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene is COc1ccc(N=C=O)cc1OC(F)(F)F.
What is the InChIKey of 4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene?
The InChIKey is WSYDABOPYGVSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO3/c1-15-7-3-2-6(13-5-14)4-8(7)16-9(10,11)12/h2-4H,1H3.
What are the key properties of 4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene?
4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene has a molecular weight of 233.14 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 169352878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).