1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene

C10H8F3NO2 — CID 169352505

IUPAC1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene
SMILESCCOc1ccc(C(F)(F)F)cc1N=C=O
InChIInChI=1S/C10H8F3NO2/c1-2-16-9-4-3-7(10(11,12)13)5-8(9)14-6-15/h3-5H,2H2,1H3
InChIKeyPCZCAURTGVNTAX-UHFFFAOYSA-N
MW231.17 g/mol
LogP3.07
Rot. Bonds3

About 1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene

1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene (PubChem CID 169352505) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is 1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene
PubChem CID169352505
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene
SMILESCCOc1ccc(C(F)(F)F)cc1N=C=O
InChIInChI=1S/C10H8F3NO2/c1-2-16-9-4-3-7(10(11,12)13)5-8(9)14-6-15/h3-5H,2H2,1H3
InChIKeyPCZCAURTGVNTAX-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
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-isocyanato-4-(trifluoromethyl)phenoxy]methyl]furan
CID 169354583
1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene
CID 2733380
1-ethoxy-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 170999647
2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetic acid
CID 82262840
2-fluoro-1-isocyanato-4-(trifluoromethyl)benzene
CID 21286621
2-ethoxy-1-iodo-4-(trifluoromethyl)benzene
CID 164892007
2-ethoxy-N-ethyl-5-(trifluoromethyl)aniline
CID 82262859
methyl 2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetate
CID 82646434
1-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-1-ol
CID 82262869
2-isocyanato-1-nitro-4-(trifluoromethyl)benzene
CID 169353904
1,5-dichloro-2-ethoxy-4-isocyanatobenzene
CID 22150908
2-ethoxy-1-methylsulfanyl-4-(trifluoromethyl)benzene
CID 164892008

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene?
The IUPAC name of 1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene (CID 169352505) is 1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene is CCOc1ccc(C(F)(F)F)cc1N=C=O.
What is the InChIKey of 1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene?
The InChIKey is PCZCAURTGVNTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2/c1-2-16-9-4-3-7(10(11,12)13)5-8(9)14-6-15/h3-5H,2H2,1H3.
What are the key properties of 1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene?
1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene has a molecular weight of 231.17 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene is sourced from PubChem (CID 169352505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).