2-chloro-4-isocyanato-1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzene

C10H4ClF6NO3 — CID 23285587

IUPAC2-chloro-4-isocyanato-1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzene
SMILESO=C=Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C10H4ClF6NO3/c11-6-3-5(18-4-19)1-2-7(6)20-9(13,14)8(12)21-10(15,16)17/h1-3,8H
InChIKeyWOMGZDKTMJKDIP-UHFFFAOYSA-N
MW335.59 g/mol
LogP4.11
Rot. Bonds5

About 2-chloro-4-isocyanato-1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzene

2-chloro-4-isocyanato-1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzene (PubChem CID 23285587) has the molecular formula C10H4ClF6NO3 and a molecular weight of 335.59 g/mol. Its IUPAC name is 2-chloro-4-isocyanato-1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzene.

Molecular Properties

Compound Name2-chloro-4-isocyanato-1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzene
PubChem CID23285587
Molecular FormulaC10H4ClF6NO3
Molecular Weight335.59 g/mol
Exact Mass334.98
IUPAC Name2-chloro-4-isocyanato-1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzene
SMILESO=C=Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C10H4ClF6NO3/c11-6-3-5(18-4-19)1-2-7(6)20-9(13,14)8(12)21-10(15,16)17/h1-3,8H
InChIKeyWOMGZDKTMJKDIP-UHFFFAOYSA-N
XLogP4.11
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.59
LogP ≤ 54.11
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

3-Chloro-4-(1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy)aniline
CID 15671381
[3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea
CID 139595717
2,6-Dichloro-4-amino-(1,1,2,2-tetrafluoroethoxy)benzene
CID 5463763
3,5-Dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
CID 15404608
3-Chloro-4-(trifluoromethoxy)aniline
CID 2773843
2-Chloro-4-isocyanatoanisole
CID 119947
3-Chloro-4-(2-methoxyethoxy)aniline
CID 6485749
3-Chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
CID 53413194
N-[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]acetamide
CID 145955283
3-Chloro-4-(difluoromethoxy)aniline
CID 2064153
2-Chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene
CID 5152198
3-Chloro-4-(propan-2-yloxy)aniline
CID 6500394

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-isocyanato-1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzene?
The IUPAC name of 2-chloro-4-isocyanato-1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzene (CID 23285587) is 2-chloro-4-isocyanato-1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzene.
What is the SMILES notation for 2-chloro-4-isocyanato-1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzene?
The canonical SMILES for 2-chloro-4-isocyanato-1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzene is O=C=Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-chloro-4-isocyanato-1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzene?
The InChIKey is WOMGZDKTMJKDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF6NO3/c11-6-3-5(18-4-19)1-2-7(6)20-9(13,14)8(12)21-10(15,16)17/h1-3,8H.
What are the key properties of 2-chloro-4-isocyanato-1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzene?
2-chloro-4-isocyanato-1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzene has a molecular weight of 335.59 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-isocyanato-1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzene is sourced from PubChem (CID 23285587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).