1,4-difluoro-2-(1-fluoro-1-isocyanatoethyl)benzene

C9H6F3NO — CID 105453291

IUPAC1,4-difluoro-2-(1-fluoro-1-isocyanatoethyl)benzene
SMILESCC(F)(N=C=O)c1cc(F)ccc1F
InChIInChI=1S/C9H6F3NO/c1-9(12,13-5-14)7-4-6(10)2-3-8(7)11/h2-4H,1H3
InChIKeyLJLKUAQNEOLNHI-UHFFFAOYSA-N
MW201.15 g/mol
LogP2.44
Rot. Bonds2

About 1,4-difluoro-2-(1-fluoro-1-isocyanatoethyl)benzene

1,4-difluoro-2-(1-fluoro-1-isocyanatoethyl)benzene (PubChem CID 105453291) has the molecular formula C9H6F3NO and a molecular weight of 201.15 g/mol. Its IUPAC name is 1,4-difluoro-2-(1-fluoro-1-isocyanatoethyl)benzene.

Molecular Properties

Compound Name1,4-difluoro-2-(1-fluoro-1-isocyanatoethyl)benzene
PubChem CID105453291
Molecular FormulaC9H6F3NO
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Name1,4-difluoro-2-(1-fluoro-1-isocyanatoethyl)benzene
SMILESCC(F)(N=C=O)c1cc(F)ccc1F
InChIInChI=1S/C9H6F3NO/c1-9(12,13-5-14)7-4-6(10)2-3-8(7)11/h2-4H,1H3
InChIKeyLJLKUAQNEOLNHI-UHFFFAOYSA-N
XLogP2.44
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 52.44
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,5-difluorophenyl)propan-2-yl]-1,4-difluorobenzene
CID 90465421
2-(2,5-difluorophenyl)-2-fluoropropan-1-ol
CID 105425213
2-(1,1-difluoroethyl)-4-fluoro-1-methylbenzene
CID 143135341
2-(2,5-difluorophenyl)-3,3-dimethylbutan-2-ol
CID 115401141
2-amino-2-(2,5-difluorophenyl)propanenitrile
CID 16785195
bis(2,5-difluorophenyl)methanedisulfonic acid
CID 90187825
1-[difluoro(isocyanato)methyl]-2-fluorobenzene
CID 105442426
4-bromo-1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene
CID 58563022
2-(2,5-difluorophenyl)-2-formamidopropanoic acid
CID 63687449
2-chloro-4-(1-fluoro-1-isocyanatoethyl)-1-methylbenzene
CID 105467203
2-(2,5-difluorophenyl)-2-methylbutanoyl chloride
CID 117047827
1-amino-2-(2,5-difluorophenyl)propan-2-ol
CID 62773185

Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-(1-fluoro-1-isocyanatoethyl)benzene?
The IUPAC name of 1,4-difluoro-2-(1-fluoro-1-isocyanatoethyl)benzene (CID 105453291) is 1,4-difluoro-2-(1-fluoro-1-isocyanatoethyl)benzene.
What is the SMILES notation for 1,4-difluoro-2-(1-fluoro-1-isocyanatoethyl)benzene?
The canonical SMILES for 1,4-difluoro-2-(1-fluoro-1-isocyanatoethyl)benzene is CC(F)(N=C=O)c1cc(F)ccc1F.
What is the InChIKey of 1,4-difluoro-2-(1-fluoro-1-isocyanatoethyl)benzene?
The InChIKey is LJLKUAQNEOLNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO/c1-9(12,13-5-14)7-4-6(10)2-3-8(7)11/h2-4H,1H3.
What are the key properties of 1,4-difluoro-2-(1-fluoro-1-isocyanatoethyl)benzene?
1,4-difluoro-2-(1-fluoro-1-isocyanatoethyl)benzene has a molecular weight of 201.15 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2-(1-fluoro-1-isocyanatoethyl)benzene is sourced from PubChem (CID 105453291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).