2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl cyanate

C10H7ClF3NO — CID 141397499

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl cyanate
SMILESN#COCCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C10H7ClF3NO/c11-9-2-1-7(3-4-16-6-15)5-8(9)10(12,13)14/h1-2,5H,3-4H2
InChIKeyMHSBDRHRWMZYIC-UHFFFAOYSA-N
MW249.62 g/mol
LogP3.40
Rot. Bonds3

About 2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl cyanate

2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl cyanate (PubChem CID 141397499) has the molecular formula C10H7ClF3NO and a molecular weight of 249.62 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl cyanate.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl cyanate
PubChem CID141397499
Molecular FormulaC10H7ClF3NO
Molecular Weight249.62 g/mol
Exact Mass249.02
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl cyanate
SMILESN#COCCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C10H7ClF3NO/c11-9-2-1-7(3-4-16-6-15)5-8(9)10(12,13)14/h1-2,5H,3-4H2
InChIKeyMHSBDRHRWMZYIC-UHFFFAOYSA-N
XLogP3.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.62
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl cyanate?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl cyanate (CID 141397499) is 2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl cyanate.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl cyanate?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl cyanate is N#COCCc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl cyanate?
The InChIKey is MHSBDRHRWMZYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO/c11-9-2-1-7(3-4-16-6-15)5-8(9)10(12,13)14/h1-2,5H,3-4H2.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl cyanate?
2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl cyanate has a molecular weight of 249.62 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl cyanate is sourced from PubChem (CID 141397499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).