1-fluoro-2-(2-isocyanatopropan-2-yl)-3-methylbenzene

C11H12FNO — CID 164643462

IUPAC1-fluoro-2-(2-isocyanatopropan-2-yl)-3-methylbenzene
SMILESCc1cccc(F)c1C(C)(C)N=C=O
InChIInChI=1S/C11H12FNO/c1-8-5-4-6-9(12)10(8)11(2,3)13-7-14/h4-6H,1-3H3
InChIKeyKJPCCABTIOXPSS-UHFFFAOYSA-N
MW193.22 g/mol
LogP2.71
Rot. Bonds2

About 1-fluoro-2-(2-isocyanatopropan-2-yl)-3-methylbenzene

1-fluoro-2-(2-isocyanatopropan-2-yl)-3-methylbenzene (PubChem CID 164643462) has the molecular formula C11H12FNO and a molecular weight of 193.22 g/mol. Its IUPAC name is 1-fluoro-2-(2-isocyanatopropan-2-yl)-3-methylbenzene.

Molecular Properties

Compound Name1-fluoro-2-(2-isocyanatopropan-2-yl)-3-methylbenzene
PubChem CID164643462
Molecular FormulaC11H12FNO
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name1-fluoro-2-(2-isocyanatopropan-2-yl)-3-methylbenzene
SMILESCc1cccc(F)c1C(C)(C)N=C=O
InChIInChI=1S/C11H12FNO/c1-8-5-4-6-9(12)10(8)11(2,3)13-7-14/h4-6H,1-3H3
InChIKeyKJPCCABTIOXPSS-UHFFFAOYSA-N
XLogP2.71
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(2-isocyanatopropan-2-yl)-3-methylbenzene?
The IUPAC name of 1-fluoro-2-(2-isocyanatopropan-2-yl)-3-methylbenzene (CID 164643462) is 1-fluoro-2-(2-isocyanatopropan-2-yl)-3-methylbenzene.
What is the SMILES notation for 1-fluoro-2-(2-isocyanatopropan-2-yl)-3-methylbenzene?
The canonical SMILES for 1-fluoro-2-(2-isocyanatopropan-2-yl)-3-methylbenzene is Cc1cccc(F)c1C(C)(C)N=C=O.
What is the InChIKey of 1-fluoro-2-(2-isocyanatopropan-2-yl)-3-methylbenzene?
The InChIKey is KJPCCABTIOXPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO/c1-8-5-4-6-9(12)10(8)11(2,3)13-7-14/h4-6H,1-3H3.
What are the key properties of 1-fluoro-2-(2-isocyanatopropan-2-yl)-3-methylbenzene?
1-fluoro-2-(2-isocyanatopropan-2-yl)-3-methylbenzene has a molecular weight of 193.22 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(2-isocyanatopropan-2-yl)-3-methylbenzene is sourced from PubChem (CID 164643462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).