1-chloro-3-(difluoromethoxy)-5-isocyanatobenzene

C8H4ClF2NO2 — CID 171028430

IUPAC1-chloro-3-(difluoromethoxy)-5-isocyanatobenzene
SMILESO=C=Nc1cc(Cl)cc(OC(F)F)c1
InChIInChI=1S/C8H4ClF2NO2/c9-5-1-6(12-4-13)3-7(2-5)14-8(10)11/h1-3,8H
InChIKeyYXDICMIBGVEVKJ-UHFFFAOYSA-N
MW219.57 g/mol
LogP2.91
Rot. Bonds3

About 1-chloro-3-(difluoromethoxy)-5-isocyanatobenzene

1-chloro-3-(difluoromethoxy)-5-isocyanatobenzene (PubChem CID 171028430) has the molecular formula C8H4ClF2NO2 and a molecular weight of 219.57 g/mol. Its IUPAC name is 1-chloro-3-(difluoromethoxy)-5-isocyanatobenzene.

Molecular Properties

Compound Name1-chloro-3-(difluoromethoxy)-5-isocyanatobenzene
PubChem CID171028430
Molecular FormulaC8H4ClF2NO2
Molecular Weight219.57 g/mol
Exact Mass218.99
IUPAC Name1-chloro-3-(difluoromethoxy)-5-isocyanatobenzene
SMILESO=C=Nc1cc(Cl)cc(OC(F)F)c1
InChIInChI=1S/C8H4ClF2NO2/c9-5-1-6(12-4-13)3-7(2-5)14-8(10)11/h1-3,8H
InChIKeyYXDICMIBGVEVKJ-UHFFFAOYSA-N
XLogP2.91
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.57
LogP ≤ 52.91
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

1-chloro-3-isocyanato-5-(2,2,2-trifluoroethoxy)benzene
CID 155225222
2-[3-(difluoromethoxy)-5-isocyanatophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169354927
[3-chloro-5-(difluoromethoxy)phenyl]methanamine
CID 130564088
2-bromo-4-(difluoromethoxy)-1-isocyanatobenzene
CID 159457941
1,3-dichloro-2-fluoro-5-isocyanatobenzene
CID 19612348
[3-chloro-5-(difluoromethoxy)phenyl] carbamate
CID 174190375
2-chloro-1-(difluoromethyl)-4-isocyanatobenzene
CID 21332206
2-[1-(3,5-dichlorophenoxy)ethyl]-5-isocyanato-1,3,4-thiadiazole
CID 54545133
2-bromo-1,3-dichloro-5-(difluoromethoxy)benzene
CID 171032891
2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid;ethane
CID 143058060
3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one
CID 134625308
2-chloro-5-(difluoromethoxy)pyridine-3-carbaldehyde
CID 119008832

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(difluoromethoxy)-5-isocyanatobenzene?
The IUPAC name of 1-chloro-3-(difluoromethoxy)-5-isocyanatobenzene (CID 171028430) is 1-chloro-3-(difluoromethoxy)-5-isocyanatobenzene.
What is the SMILES notation for 1-chloro-3-(difluoromethoxy)-5-isocyanatobenzene?
The canonical SMILES for 1-chloro-3-(difluoromethoxy)-5-isocyanatobenzene is O=C=Nc1cc(Cl)cc(OC(F)F)c1.
What is the InChIKey of 1-chloro-3-(difluoromethoxy)-5-isocyanatobenzene?
The InChIKey is YXDICMIBGVEVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NO2/c9-5-1-6(12-4-13)3-7(2-5)14-8(10)11/h1-3,8H.
What are the key properties of 1-chloro-3-(difluoromethoxy)-5-isocyanatobenzene?
1-chloro-3-(difluoromethoxy)-5-isocyanatobenzene has a molecular weight of 219.57 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(difluoromethoxy)-5-isocyanatobenzene is sourced from PubChem (CID 171028430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).