dichloromethane;1-isocyanato-2-(trifluoromethoxy)benzene

C9H6Cl2F3NO2 — CID 158893316

IUPACdichloromethane;1-isocyanato-2-(trifluoromethoxy)benzene
SMILESClCCl.O=C=Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C8H4F3NO2.CH2Cl2/c9-8(10,11)14-7-4-2-1-3-6(7)12-5-13;2-1-3/h1-4H;1H2
InChIKeyJEMYKYBDISTOAS-UHFFFAOYSA-N
MW288.05 g/mol
LogP3.97
Rot. Bonds2

About dichloromethane;1-isocyanato-2-(trifluoromethoxy)benzene

dichloromethane;1-isocyanato-2-(trifluoromethoxy)benzene (PubChem CID 158893316) has the molecular formula C9H6Cl2F3NO2 and a molecular weight of 288.05 g/mol. Its IUPAC name is dichloromethane;1-isocyanato-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Namedichloromethane;1-isocyanato-2-(trifluoromethoxy)benzene
PubChem CID158893316
Molecular FormulaC9H6Cl2F3NO2
Molecular Weight288.05 g/mol
Exact Mass286.97
IUPAC Namedichloromethane;1-isocyanato-2-(trifluoromethoxy)benzene
SMILESClCCl.O=C=Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C8H4F3NO2.CH2Cl2/c9-8(10,11)14-7-4-2-1-3-6(7)12-5-13;2-1-3/h1-4H;1H2
InChIKeyJEMYKYBDISTOAS-UHFFFAOYSA-N
XLogP3.97
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.05
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-isocyanato-2-(trifluoromethoxy)benzene
CID 608953
1-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene
CID 119091684
2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene
CID 169354253
2-chloro-N'-[2-(trifluoromethoxy)phenyl]ethanimidamide
CID 169369851
1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid
CID 175007682
1-isocyanato-2-(trifluoromethyl)benzene
CID 16794
2-[[2-(trifluoromethoxy)phenyl]diazenyl]phenol
CID 136634508
1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene
CID 86652696
N'-[2-(trifluoromethoxy)phenyl]ethanimidamide
CID 63173340
1-(chloromethoxymethyl)-2-(trifluoromethoxy)benzene
CID 166609590
1-(2-chloroethyl)-2-(trifluoromethoxy)benzene
CID 53433961
2-chloro-N'-[2-[2-(trifluoromethoxy)phenyl]phenyl]ethanimidamide
CID 169367084

Frequently Asked Questions

What is the IUPAC name of dichloromethane;1-isocyanato-2-(trifluoromethoxy)benzene?
The IUPAC name of dichloromethane;1-isocyanato-2-(trifluoromethoxy)benzene (CID 158893316) is dichloromethane;1-isocyanato-2-(trifluoromethoxy)benzene.
What is the SMILES notation for dichloromethane;1-isocyanato-2-(trifluoromethoxy)benzene?
The canonical SMILES for dichloromethane;1-isocyanato-2-(trifluoromethoxy)benzene is ClCCl.O=C=Nc1ccccc1OC(F)(F)F.
What is the InChIKey of dichloromethane;1-isocyanato-2-(trifluoromethoxy)benzene?
The InChIKey is JEMYKYBDISTOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO2.CH2Cl2/c9-8(10,11)14-7-4-2-1-3-6(7)12-5-13;2-1-3/h1-4H;1H2.
What are the key properties of dichloromethane;1-isocyanato-2-(trifluoromethoxy)benzene?
dichloromethane;1-isocyanato-2-(trifluoromethoxy)benzene has a molecular weight of 288.05 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;1-isocyanato-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 158893316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).