2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene

C12H12F3NO — CID 154659547

IUPAC2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene
SMILESCCc1cc(C(F)(F)F)ccc1C(C)N=C=O
InChIInChI=1S/C12H12F3NO/c1-3-9-6-10(12(13,14)15)4-5-11(9)8(2)16-7-17/h4-6,8H,3H2,1-2H3
InChIKeyYTBDUVGCWWPZMX-UHFFFAOYSA-N
MW243.23 g/mol
LogP3.66
Rot. Bonds3

About 2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene

2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene (PubChem CID 154659547) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene
PubChem CID154659547
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene
SMILESCCc1cc(C(F)(F)F)ccc1C(C)N=C=O
InChIInChI=1S/C12H12F3NO/c1-3-9-6-10(12(13,14)15)4-5-11(9)8(2)16-7-17/h4-6,8H,3H2,1-2H3
InChIKeyYTBDUVGCWWPZMX-UHFFFAOYSA-N
XLogP3.66
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene (CID 154659547) is 2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene is CCc1cc(C(F)(F)F)ccc1C(C)N=C=O.
What is the InChIKey of 2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene?
The InChIKey is YTBDUVGCWWPZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-3-9-6-10(12(13,14)15)4-5-11(9)8(2)16-7-17/h4-6,8H,3H2,1-2H3.
What are the key properties of 2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene?
2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene has a molecular weight of 243.23 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 154659547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).