1-fluoro-4-(1-isocyanatoethyl)benzene;1-isocyanato-2-methylpropane

C14H17FN2O2 — CID 174969659

IUPAC1-fluoro-4-(1-isocyanatoethyl)benzene;1-isocyanato-2-methylpropane
SMILESCC(C)CN=C=O.CC(N=C=O)c1ccc(F)cc1
InChIInChI=1S/C9H8FNO.C5H9NO/c1-7(11-6-12)8-2-4-9(10)5-3-8;1-5(2)3-6-4-7/h2-5,7H,1H3;5H,3H2,1-2H3
InChIKeyFDPLVCGFPPJZNI-UHFFFAOYSA-N
MW264.30 g/mol
LogP3.20
Rot. Bonds4

About 1-fluoro-4-(1-isocyanatoethyl)benzene;1-isocyanato-2-methylpropane

1-fluoro-4-(1-isocyanatoethyl)benzene;1-isocyanato-2-methylpropane (PubChem CID 174969659) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is 1-fluoro-4-(1-isocyanatoethyl)benzene;1-isocyanato-2-methylpropane.

Molecular Properties

Compound Name1-fluoro-4-(1-isocyanatoethyl)benzene;1-isocyanato-2-methylpropane
PubChem CID174969659
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name1-fluoro-4-(1-isocyanatoethyl)benzene;1-isocyanato-2-methylpropane
SMILESCC(C)CN=C=O.CC(N=C=O)c1ccc(F)cc1
InChIInChI=1S/C9H8FNO.C5H9NO/c1-7(11-6-12)8-2-4-9(10)5-3-8;1-5(2)3-6-4-7/h2-5,7H,1H3;5H,3H2,1-2H3
InChIKeyFDPLVCGFPPJZNI-UHFFFAOYSA-N
XLogP3.20
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene
CID 154659580
1,4-bis(1-isocyanatopropan-2-yl)benzene
CID 22162040
[(1S)-1-isocyanatoethyl]benzene
CID 2724173
1-isocyanato-4-(1-isocyanatoethyl)benzene
CID 22025760
1-tert-butyl-4-(1-isocyanatoethyl)benzene
CID 83532175
1-fluoro-4-[(1S)-1-nitrosoethyl]benzene
CID 89270083
methyl (3R)-3-(4-fluorophenyl)-3-isocyanatopropanoate
CID 7016788
2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene
CID 154659564
1-fluoro-4-(2-fluoro-1-isocyanato-2-methylpropyl)benzene
CID 84781493
1-fluoro-4-[2-(4-fluorophenyl)-1-isocyanatoethyl]benzene
CID 82044857
1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene
CID 82044775
1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene
CID 82044468

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(1-isocyanatoethyl)benzene;1-isocyanato-2-methylpropane?
The IUPAC name of 1-fluoro-4-(1-isocyanatoethyl)benzene;1-isocyanato-2-methylpropane (CID 174969659) is 1-fluoro-4-(1-isocyanatoethyl)benzene;1-isocyanato-2-methylpropane.
What is the SMILES notation for 1-fluoro-4-(1-isocyanatoethyl)benzene;1-isocyanato-2-methylpropane?
The canonical SMILES for 1-fluoro-4-(1-isocyanatoethyl)benzene;1-isocyanato-2-methylpropane is CC(C)CN=C=O.CC(N=C=O)c1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-(1-isocyanatoethyl)benzene;1-isocyanato-2-methylpropane?
The InChIKey is FDPLVCGFPPJZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO.C5H9NO/c1-7(11-6-12)8-2-4-9(10)5-3-8;1-5(2)3-6-4-7/h2-5,7H,1H3;5H,3H2,1-2H3.
What are the key properties of 1-fluoro-4-(1-isocyanatoethyl)benzene;1-isocyanato-2-methylpropane?
1-fluoro-4-(1-isocyanatoethyl)benzene;1-isocyanato-2-methylpropane has a molecular weight of 264.30 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(1-isocyanatoethyl)benzene;1-isocyanato-2-methylpropane is sourced from PubChem (CID 174969659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).