(3-chloro-4-fluorophenyl) cyanate

C7H3ClFNO — CID 122489047

IUPAC(3-chloro-4-fluorophenyl) cyanate
SMILESN#COc1ccc(F)c(Cl)c1
InChIInChI=1S/C7H3ClFNO/c8-6-3-5(11-4-10)1-2-7(6)9/h1-3H
InChIKeyDVWMGCLOYSPMRD-UHFFFAOYSA-N
MW171.56 g/mol
LogP2.34
Rot. Bonds1

About (3-chloro-4-fluorophenyl) cyanate

(3-chloro-4-fluorophenyl) cyanate (PubChem CID 122489047) has the molecular formula C7H3ClFNO and a molecular weight of 171.56 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl) cyanate.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl) cyanate
PubChem CID122489047
Molecular FormulaC7H3ClFNO
Molecular Weight171.56 g/mol
Exact Mass170.99
IUPAC Name(3-chloro-4-fluorophenyl) cyanate
SMILESN#COc1ccc(F)c(Cl)c1
InChIInChI=1S/C7H3ClFNO/c8-6-3-5(11-4-10)1-2-7(6)9/h1-3H
InChIKeyDVWMGCLOYSPMRD-UHFFFAOYSA-N
XLogP2.34
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.56
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-fluorophenyl) cyanate;ethane
CID 142304559
2-chloro-4-(3-chloro-4-fluorophenoxy)-1-fluorobenzene
CID 69010329
3-(3-chloro-4-fluorophenoxy)pyrazine-2-carbonitrile
CID 55220356
5-(3-chloro-4-fluorophenoxy)pentanenitrile
CID 60673566
5-chloro-2-(3-chloro-4-fluorophenoxy)benzonitrile
CID 55256693
3-(3-chloro-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102818128
3-(3-chloro-4-fluorophenoxy)pyridine-4-carbonitrile
CID 114287961
3-(3-chloro-4-fluorophenoxy)propan-1-amine
CID 60729809
2-(3-chloro-4-fluorophenoxy)pyrimidine
CID 5045020
3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline
CID 106891029
2-chloro-1-fluoro-4-pentan-3-yloxybenzene
CID 166779725
5-amino-2-(3-chloro-4-fluorophenoxy)pyridine-3-carbonitrile
CID 63878450

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl) cyanate?
The IUPAC name of (3-chloro-4-fluorophenyl) cyanate (CID 122489047) is (3-chloro-4-fluorophenyl) cyanate.
What is the SMILES notation for (3-chloro-4-fluorophenyl) cyanate?
The canonical SMILES for (3-chloro-4-fluorophenyl) cyanate is N#COc1ccc(F)c(Cl)c1.
What is the InChIKey of (3-chloro-4-fluorophenyl) cyanate?
The InChIKey is DVWMGCLOYSPMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClFNO/c8-6-3-5(11-4-10)1-2-7(6)9/h1-3H.
What are the key properties of (3-chloro-4-fluorophenyl) cyanate?
(3-chloro-4-fluorophenyl) cyanate has a molecular weight of 171.56 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl) cyanate is sourced from PubChem (CID 122489047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).