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

C9H8FNO — CID 63109861

IUPAC1-fluoro-2-(1-isocyanatoethyl)benzene
SMILESCC(N=C=O)c1ccccc1F
InChIInChI=1S/C9H8FNO/c1-7(11-6-12)8-4-2-3-5-9(8)10/h2-5,7H,1H3
InChIKeyMPGCLVADCAIEPW-UHFFFAOYSA-N
MW165.17 g/mol
LogP2.22
Rot. Bonds2

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

1-fluoro-2-(1-isocyanatoethyl)benzene (PubChem CID 63109861) has the molecular formula C9H8FNO and a molecular weight of 165.17 g/mol. Its IUPAC name is 1-fluoro-2-(1-isocyanatoethyl)benzene.

Molecular Properties

Compound Name1-fluoro-2-(1-isocyanatoethyl)benzene
PubChem CID63109861
Molecular FormulaC9H8FNO
Molecular Weight165.17 g/mol
Exact Mass165.06
IUPAC Name1-fluoro-2-(1-isocyanatoethyl)benzene
SMILESCC(N=C=O)c1ccccc1F
InChIInChI=1S/C9H8FNO/c1-7(11-6-12)8-4-2-3-5-9(8)10/h2-5,7H,1H3
InChIKeyMPGCLVADCAIEPW-UHFFFAOYSA-N
XLogP2.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 52.22
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

2-(2-fluorophenyl)-2-isocyanatoacetonitrile
CID 82884776
[(1S)-1-isocyanatoethyl]benzene
CID 2724173
1-fluoro-2-(1-fluoro-2-isocyanatoethyl)benzene
CID 84768910
1-fluoro-2-[(2R)-3-methylbutan-2-yl]benzene
CID 138464950
N'-[1-(2-fluorophenyl)ethyl]benzenecarboximidamide
CID 63176743
1-[fluoro(isocyanato)methyl]-2-propan-2-ylsulfanylbenzene
CID 105483109
1-[(2S)-1,1-difluoropropan-2-yl]-2-fluorobenzene
CID 126565772
(1S)-1-(2-fluorophenyl)ethanamine;hydrochloride
CID 45072320
1-(1-isocyanatoethyl)-2,4,5-trimethylbenzene
CID 83530616
3-(2-fluorophenyl)butan-2-one
CID 66436572
2-[1-(2-fluorophenyl)ethyl]-1-propan-2-ylguanidine
CID 62364214
2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene
CID 154659564

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(1-isocyanatoethyl)benzene?
The IUPAC name of 1-fluoro-2-(1-isocyanatoethyl)benzene (CID 63109861) is 1-fluoro-2-(1-isocyanatoethyl)benzene.
What is the SMILES notation for 1-fluoro-2-(1-isocyanatoethyl)benzene?
The canonical SMILES for 1-fluoro-2-(1-isocyanatoethyl)benzene is CC(N=C=O)c1ccccc1F.
What is the InChIKey of 1-fluoro-2-(1-isocyanatoethyl)benzene?
The InChIKey is MPGCLVADCAIEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO/c1-7(11-6-12)8-4-2-3-5-9(8)10/h2-5,7H,1H3.
What are the key properties of 1-fluoro-2-(1-isocyanatoethyl)benzene?
1-fluoro-2-(1-isocyanatoethyl)benzene has a molecular weight of 165.17 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(1-isocyanatoethyl)benzene is sourced from PubChem (CID 63109861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).