(1-ethoxy-2,2,2-trifluoro-1-isocyanatoethyl)benzene

C11H10F3NO2 — CID 14066911

IUPAC(1-ethoxy-2,2,2-trifluoro-1-isocyanatoethyl)benzene
SMILESCCOC(N=C=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3NO2/c1-2-17-10(15-8-16,11(12,13)14)9-6-4-3-5-7-9/h3-7H,2H2,1H3
InChIKeyDAYLXQNGVBCURN-UHFFFAOYSA-N
MW245.20 g/mol
LogP2.77
Rot. Bonds4

About (1-ethoxy-2,2,2-trifluoro-1-isocyanatoethyl)benzene

(1-ethoxy-2,2,2-trifluoro-1-isocyanatoethyl)benzene (PubChem CID 14066911) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is (1-ethoxy-2,2,2-trifluoro-1-isocyanatoethyl)benzene.

Molecular Properties

Compound Name(1-ethoxy-2,2,2-trifluoro-1-isocyanatoethyl)benzene
PubChem CID14066911
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name(1-ethoxy-2,2,2-trifluoro-1-isocyanatoethyl)benzene
SMILESCCOC(N=C=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3NO2/c1-2-17-10(15-8-16,11(12,13)14)9-6-4-3-5-7-9/h3-7H,2H2,1H3
InChIKeyDAYLXQNGVBCURN-UHFFFAOYSA-N
XLogP2.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.77
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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Related Compounds

(2,2,2-Trifluoro-1-isocyanato-1-phenylethyl) acetate
CID 13023974
4-Ethoxy-2-phenyl-2-(trifluoromethyl)-1,3-oxazol-5-one
CID 14363747
2-Phenyl-4-[(propan-2-yl)oxy]-2-(trifluoromethyl)-1,3-oxazol-5(2H)-one
CID 14363748
2-(m-Trifluoromethyl-phenyl)-2-oxiryl isocyanate
CID 129653160
2,2,2-Trifluoro-1-methoxy-1-phenylethanamine
CID 12164756
(2,2,2-Trifluoro-1-isocyanato-1-methoxyethyl)benzene
CID 14066908
trans-4,5-Dihydro-4-methyl-5-phenyl-2-trifluoro-methyloxazole
CID 129708533
trans-4,5-Dihydro-4-methyl-5-phenyl-2-trifluoromethyl-oxazole
CID 129708552
N-phenylmethoxycarbonyltrifluoromethylketenimine
CID 129810430
N-(3,3,3-trifluoro-1-methoxy-1-phenylpropyl)acetamide
CID 134858821
2-Phenyl-2-oxiryl isocyanate
CID 91612488
[(1S)-2,2,2-trifluoro-1-isocyanato-1-methoxyethyl]benzene
CID 14066909

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-2,2,2-trifluoro-1-isocyanatoethyl)benzene?
The IUPAC name of (1-ethoxy-2,2,2-trifluoro-1-isocyanatoethyl)benzene (CID 14066911) is (1-ethoxy-2,2,2-trifluoro-1-isocyanatoethyl)benzene.
What is the SMILES notation for (1-ethoxy-2,2,2-trifluoro-1-isocyanatoethyl)benzene?
The canonical SMILES for (1-ethoxy-2,2,2-trifluoro-1-isocyanatoethyl)benzene is CCOC(N=C=O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (1-ethoxy-2,2,2-trifluoro-1-isocyanatoethyl)benzene?
The InChIKey is DAYLXQNGVBCURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-2-17-10(15-8-16,11(12,13)14)9-6-4-3-5-7-9/h3-7H,2H2,1H3.
What are the key properties of (1-ethoxy-2,2,2-trifluoro-1-isocyanatoethyl)benzene?
(1-ethoxy-2,2,2-trifluoro-1-isocyanatoethyl)benzene has a molecular weight of 245.20 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-2,2,2-trifluoro-1-isocyanatoethyl)benzene is sourced from PubChem (CID 14066911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).