2-isocyanato-2-[3-(trifluoromethoxy)phenyl]acetonitrile

C10H5F3N2O2 — CID 107105396

IUPAC2-isocyanato-2-[3-(trifluoromethoxy)phenyl]acetonitrile
SMILESN#CC(N=C=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C10H5F3N2O2/c11-10(12,13)17-8-3-1-2-7(4-8)9(5-14)15-6-16/h1-4,9H
InChIKeyPKQCMGCNMOAEEC-UHFFFAOYSA-N
MW242.16 g/mol
LogP2.49
Rot. Bonds3

About 2-isocyanato-2-[3-(trifluoromethoxy)phenyl]acetonitrile

2-isocyanato-2-[3-(trifluoromethoxy)phenyl]acetonitrile (PubChem CID 107105396) has the molecular formula C10H5F3N2O2 and a molecular weight of 242.16 g/mol. Its IUPAC name is 2-isocyanato-2-[3-(trifluoromethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-isocyanato-2-[3-(trifluoromethoxy)phenyl]acetonitrile
PubChem CID107105396
Molecular FormulaC10H5F3N2O2
Molecular Weight242.16 g/mol
Exact Mass242.03
IUPAC Name2-isocyanato-2-[3-(trifluoromethoxy)phenyl]acetonitrile
SMILESN#CC(N=C=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C10H5F3N2O2/c11-10(12,13)17-8-3-1-2-7(4-8)9(5-14)15-6-16/h1-4,9H
InChIKeyPKQCMGCNMOAEEC-UHFFFAOYSA-N
XLogP2.49
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 52.49
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

2-(propan-2-ylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107104701
3-sulfanyl-3-[3-(trifluoromethoxy)phenyl]propanenitrile
CID 162546925
2-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107105039
(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 171249830
2-(cyclopentylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107104720
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107104728
2-chloro-2-[3-(trifluoromethoxy)phenyl]acetyl chloride
CID 87204041
2-amino-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 107104709
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
(1R)-2,2,2-trideuterio-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 156699931

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-2-[3-(trifluoromethoxy)phenyl]acetonitrile?
The IUPAC name of 2-isocyanato-2-[3-(trifluoromethoxy)phenyl]acetonitrile (CID 107105396) is 2-isocyanato-2-[3-(trifluoromethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-isocyanato-2-[3-(trifluoromethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-isocyanato-2-[3-(trifluoromethoxy)phenyl]acetonitrile is N#CC(N=C=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-isocyanato-2-[3-(trifluoromethoxy)phenyl]acetonitrile?
The InChIKey is PKQCMGCNMOAEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O2/c11-10(12,13)17-8-3-1-2-7(4-8)9(5-14)15-6-16/h1-4,9H.
What are the key properties of 2-isocyanato-2-[3-(trifluoromethoxy)phenyl]acetonitrile?
2-isocyanato-2-[3-(trifluoromethoxy)phenyl]acetonitrile has a molecular weight of 242.16 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-2-[3-(trifluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 107105396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).