1-fluoro-2-(1-fluoro-2-isocyanatoethyl)benzene

C9H7F2NO — CID 84768910

IUPAC1-fluoro-2-(1-fluoro-2-isocyanatoethyl)benzene
SMILESO=C=NCC(F)c1ccccc1F
InChIInChI=1S/C9H7F2NO/c10-8-4-2-1-3-7(8)9(11)5-12-6-13/h1-4,9H,5H2
InChIKeyORSZXEGMQCSQKA-UHFFFAOYSA-N
MW183.16 g/mol
LogP2.17
Rot. Bonds3

About 1-fluoro-2-(1-fluoro-2-isocyanatoethyl)benzene

1-fluoro-2-(1-fluoro-2-isocyanatoethyl)benzene (PubChem CID 84768910) has the molecular formula C9H7F2NO and a molecular weight of 183.16 g/mol. Its IUPAC name is 1-fluoro-2-(1-fluoro-2-isocyanatoethyl)benzene.

Molecular Properties

Compound Name1-fluoro-2-(1-fluoro-2-isocyanatoethyl)benzene
PubChem CID84768910
Molecular FormulaC9H7F2NO
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name1-fluoro-2-(1-fluoro-2-isocyanatoethyl)benzene
SMILESO=C=NCC(F)c1ccccc1F
InChIInChI=1S/C9H7F2NO/c10-8-4-2-1-3-7(8)9(11)5-12-6-13/h1-4,9H,5H2
InChIKeyORSZXEGMQCSQKA-UHFFFAOYSA-N
XLogP2.17
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 52.17
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'}

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Related Compounds

3-fluoro-3-(2-fluorophenyl)propanal
CID 105434362
S-isocyanato 2-fluoro-2-(2-fluorophenyl)ethanethioate
CID 86650718
1-fluoro-2-(1-isocyanatoethyl)benzene
CID 63109861
1-(1-isocyanatopropan-2-yl)-2-methylbenzene
CID 83529669
2-(2-fluorophenyl)-2-isocyanatoacetonitrile
CID 82884776
(3R)-3-azaniumyl-3-(2-fluorophenyl)propanoate
CID 7062294
(1R)-3,3,3-trifluoro-1-(2-fluorophenyl)propan-1-amine
CID 103693865
2-fluoro-2-(2-fluorophenyl)acetonitrile
CID 53400325
1,2-diisocyanatoethylbenzene;hydron
CID 174912050
1-fluoro-2-[3,3,3-trifluoro-1-[[3,3,3-trifluoro-1-(2-fluorophenyl)propyl]disulfanyl]propyl]benzene
CID 87394962
1-(1-isocyanatopropan-2-yl)-2-prop-1-en-2-ylbenzene
CID 140524479
1-fluoro-3-(isocyanatomethyl)-2-(trifluoromethyl)benzene
CID 117311684

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(1-fluoro-2-isocyanatoethyl)benzene?
The IUPAC name of 1-fluoro-2-(1-fluoro-2-isocyanatoethyl)benzene (CID 84768910) is 1-fluoro-2-(1-fluoro-2-isocyanatoethyl)benzene.
What is the SMILES notation for 1-fluoro-2-(1-fluoro-2-isocyanatoethyl)benzene?
The canonical SMILES for 1-fluoro-2-(1-fluoro-2-isocyanatoethyl)benzene is O=C=NCC(F)c1ccccc1F.
What is the InChIKey of 1-fluoro-2-(1-fluoro-2-isocyanatoethyl)benzene?
The InChIKey is ORSZXEGMQCSQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO/c10-8-4-2-1-3-7(8)9(11)5-12-6-13/h1-4,9H,5H2.
What are the key properties of 1-fluoro-2-(1-fluoro-2-isocyanatoethyl)benzene?
1-fluoro-2-(1-fluoro-2-isocyanatoethyl)benzene has a molecular weight of 183.16 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(1-fluoro-2-isocyanatoethyl)benzene is sourced from PubChem (CID 84768910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).