(3-chloro-4-fluorophenyl) cyanate;ethane

C9H9ClFNO — CID 142304559

IUPAC(3-chloro-4-fluorophenyl) cyanate;ethane
SMILESCC.N#COc1ccc(F)c(Cl)c1
InChIInChI=1S/C7H3ClFNO.C2H6/c8-6-3-5(11-4-10)1-2-7(6)9;1-2/h1-3H;1-2H3
InChIKeyYUCLNGKGTDTCSQ-UHFFFAOYSA-N
MW201.63 g/mol
LogP3.37
Rot. Bonds1

About (3-chloro-4-fluorophenyl) cyanate;ethane

(3-chloro-4-fluorophenyl) cyanate;ethane (PubChem CID 142304559) has the molecular formula C9H9ClFNO and a molecular weight of 201.63 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl) cyanate;ethane.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl) cyanate;ethane
PubChem CID142304559
Molecular FormulaC9H9ClFNO
Molecular Weight201.63 g/mol
Exact Mass201.04
IUPAC Name(3-chloro-4-fluorophenyl) cyanate;ethane
SMILESCC.N#COc1ccc(F)c(Cl)c1
InChIInChI=1S/C7H3ClFNO.C2H6/c8-6-3-5(11-4-10)1-2-7(6)9;1-2/h1-3H;1-2H3
InChIKeyYUCLNGKGTDTCSQ-UHFFFAOYSA-N
XLogP3.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.63
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-chloro-4-fluorophenyl) cyanate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-chloro-4-fluorophenyl) cyanate
CID 122489047
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
2-chloro-1-fluoro-4-pentan-3-yloxybenzene
CID 166779725
2-chloro-1-fluoro-4-methylbenzene;ethane
CID 142940012
3-(3-chloro-4-fluorophenoxy)pyridine-4-carbonitrile
CID 114287961
2-(3-chloro-4-fluorophenoxy)-2-methylpropan-1-amine
CID 63878843
3-(3-chloro-4-fluorophenoxy)propan-1-amine
CID 60729809
3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline
CID 106891029

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl) cyanate;ethane?
The IUPAC name of (3-chloro-4-fluorophenyl) cyanate;ethane (CID 142304559) is (3-chloro-4-fluorophenyl) cyanate;ethane.
What is the SMILES notation for (3-chloro-4-fluorophenyl) cyanate;ethane?
The canonical SMILES for (3-chloro-4-fluorophenyl) cyanate;ethane is CC.N#COc1ccc(F)c(Cl)c1.
What is the InChIKey of (3-chloro-4-fluorophenyl) cyanate;ethane?
The InChIKey is YUCLNGKGTDTCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClFNO.C2H6/c8-6-3-5(11-4-10)1-2-7(6)9;1-2/h1-3H;1-2H3.
What are the key properties of (3-chloro-4-fluorophenyl) cyanate;ethane?
(3-chloro-4-fluorophenyl) cyanate;ethane has a molecular weight of 201.63 g/mol, XLogP of 3.37, 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;ethane is sourced from PubChem (CID 142304559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).