[(1S)-2,2,2-trifluoro-1-isocyanato-1-methoxyethyl]benzene

C10H8F3NO2 — CID 14066909

IUPAC[(1S)-2,2,2-trifluoro-1-isocyanato-1-methoxyethyl]benzene
SMILESCO[C@@](N=C=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H8F3NO2/c1-16-9(14-7-15,10(11,12)13)8-5-3-2-4-6-8/h2-6H,1H3/t9-/m0/s1
InChIKeyBCHPAENTSAEWHG-VIFPVBQESA-N
MW231.17 g/mol
LogP2.38
Rot. Bonds3

About [(1S)-2,2,2-trifluoro-1-isocyanato-1-methoxyethyl]benzene

[(1S)-2,2,2-trifluoro-1-isocyanato-1-methoxyethyl]benzene (PubChem CID 14066909) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is [(1S)-2,2,2-trifluoro-1-isocyanato-1-methoxyethyl]benzene.

Molecular Properties

Compound Name[(1S)-2,2,2-trifluoro-1-isocyanato-1-methoxyethyl]benzene
PubChem CID14066909
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name[(1S)-2,2,2-trifluoro-1-isocyanato-1-methoxyethyl]benzene
SMILESCO[C@@](N=C=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H8F3NO2/c1-16-9(14-7-15,10(11,12)13)8-5-3-2-4-6-8/h2-6H,1H3/t9-/m0/s1
InChIKeyBCHPAENTSAEWHG-VIFPVBQESA-N
XLogP2.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2,2-trifluoro-1-isocyanato-1-methoxyethyl]benzene?
The IUPAC name of [(1S)-2,2,2-trifluoro-1-isocyanato-1-methoxyethyl]benzene (CID 14066909) is [(1S)-2,2,2-trifluoro-1-isocyanato-1-methoxyethyl]benzene.
What is the SMILES notation for [(1S)-2,2,2-trifluoro-1-isocyanato-1-methoxyethyl]benzene?
The canonical SMILES for [(1S)-2,2,2-trifluoro-1-isocyanato-1-methoxyethyl]benzene is CO[C@@](N=C=O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1S)-2,2,2-trifluoro-1-isocyanato-1-methoxyethyl]benzene?
The InChIKey is BCHPAENTSAEWHG-VIFPVBQESA-N. The full InChI is InChI=1S/C10H8F3NO2/c1-16-9(14-7-15,10(11,12)13)8-5-3-2-4-6-8/h2-6H,1H3/t9-/m0/s1.
What are the key properties of [(1S)-2,2,2-trifluoro-1-isocyanato-1-methoxyethyl]benzene?
[(1S)-2,2,2-trifluoro-1-isocyanato-1-methoxyethyl]benzene has a molecular weight of 231.17 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2,2-trifluoro-1-isocyanato-1-methoxyethyl]benzene is sourced from PubChem (CID 14066909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).