(2,3,4-trifluorophenyl) cyanate

C7H2F3NO — CID 153457269

IUPAC(2,3,4-trifluorophenyl) cyanate
SMILESN#COc1ccc(F)c(F)c1F
InChIInChI=1S/C7H2F3NO/c8-4-1-2-5(12-3-11)7(10)6(4)9/h1-2H
InChIKeyJQDMCEOCBKNPKE-UHFFFAOYSA-N
MW173.09 g/mol
LogP1.96
Rot. Bonds1

About (2,3,4-trifluorophenyl) cyanate

(2,3,4-trifluorophenyl) cyanate (PubChem CID 153457269) has the molecular formula C7H2F3NO and a molecular weight of 173.09 g/mol. Its IUPAC name is (2,3,4-trifluorophenyl) cyanate.

Molecular Properties

Compound Name(2,3,4-trifluorophenyl) cyanate
PubChem CID153457269
Molecular FormulaC7H2F3NO
Molecular Weight173.09 g/mol
Exact Mass173.01
IUPAC Name(2,3,4-trifluorophenyl) cyanate
SMILESN#COc1ccc(F)c(F)c1F
InChIInChI=1S/C7H2F3NO/c8-4-1-2-5(12-3-11)7(10)6(4)9/h1-2H
InChIKeyJQDMCEOCBKNPKE-UHFFFAOYSA-N
XLogP1.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.09
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-2,3-difluorobenzonitrile
CID 119017576
2-(2,3,4-trifluorophenoxy)ethanol
CID 117051245
1-cyclobutyloxy-2,3,4-trifluorobenzene
CID 155030976
O-[2-(2,3,4-trifluorophenoxy)ethyl]hydroxylamine
CID 19370611
(3-chloro-4-fluorophenyl) cyanate
CID 122489047
1-butoxy-2,3,4-trifluorobenzene
CID 53441447
(2,3,4-trifluorophenyl) 2-hydroxyacetate
CID 117051260
tert-butyl-dimethyl-(2,3,4-trifluorophenoxy)silane
CID 91697441
1-(2,3,4-trifluorophenoxy)propan-2-one
CID 83396685
1-(2,3,4-trifluorophenoxy)propan-2-amine
CID 83396701
(3-chloro-4-fluorophenyl) cyanate;ethane
CID 142304559
3-(2,3,4-trifluorophenoxy)cyclobutan-1-amine
CID 153355495

Frequently Asked Questions

What is the IUPAC name of (2,3,4-trifluorophenyl) cyanate?
The IUPAC name of (2,3,4-trifluorophenyl) cyanate (CID 153457269) is (2,3,4-trifluorophenyl) cyanate.
What is the SMILES notation for (2,3,4-trifluorophenyl) cyanate?
The canonical SMILES for (2,3,4-trifluorophenyl) cyanate is N#COc1ccc(F)c(F)c1F.
What is the InChIKey of (2,3,4-trifluorophenyl) cyanate?
The InChIKey is JQDMCEOCBKNPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F3NO/c8-4-1-2-5(12-3-11)7(10)6(4)9/h1-2H.
What are the key properties of (2,3,4-trifluorophenyl) cyanate?
(2,3,4-trifluorophenyl) cyanate has a molecular weight of 173.09 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-trifluorophenyl) cyanate is sourced from PubChem (CID 153457269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).