2-(2-isocyanatopropan-2-yl)-1,3-bis(trifluoromethyl)benzene

C12H9F6NO — CID 86600543

IUPAC2-(2-isocyanatopropan-2-yl)-1,3-bis(trifluoromethyl)benzene
SMILESCC(C)(N=C=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C12H9F6NO/c1-10(2,19-6-20)9-7(11(13,14)15)4-3-5-8(9)12(16,17)18/h3-5H,1-2H3
InChIKeyNIEMVPVRFPTXNA-UHFFFAOYSA-N
MW297.20 g/mol
LogP4.30
Rot. Bonds2

About 2-(2-isocyanatopropan-2-yl)-1,3-bis(trifluoromethyl)benzene

2-(2-isocyanatopropan-2-yl)-1,3-bis(trifluoromethyl)benzene (PubChem CID 86600543) has the molecular formula C12H9F6NO and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-(2-isocyanatopropan-2-yl)-1,3-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(2-isocyanatopropan-2-yl)-1,3-bis(trifluoromethyl)benzene
PubChem CID86600543
Molecular FormulaC12H9F6NO
Molecular Weight297.20 g/mol
Exact Mass297.06
IUPAC Name2-(2-isocyanatopropan-2-yl)-1,3-bis(trifluoromethyl)benzene
SMILESCC(C)(N=C=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C12H9F6NO/c1-10(2,19-6-20)9-7(11(13,14)15)4-3-5-8(9)12(16,17)18/h3-5H,1-2H3
InChIKeyNIEMVPVRFPTXNA-UHFFFAOYSA-N
XLogP4.30
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 54.30
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 2-(2-isocyanatopropan-2-yl)-1,3-bis(trifluoromethyl)benzene?
The IUPAC name of 2-(2-isocyanatopropan-2-yl)-1,3-bis(trifluoromethyl)benzene (CID 86600543) is 2-(2-isocyanatopropan-2-yl)-1,3-bis(trifluoromethyl)benzene.
What is the SMILES notation for 2-(2-isocyanatopropan-2-yl)-1,3-bis(trifluoromethyl)benzene?
The canonical SMILES for 2-(2-isocyanatopropan-2-yl)-1,3-bis(trifluoromethyl)benzene is CC(C)(N=C=O)c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of 2-(2-isocyanatopropan-2-yl)-1,3-bis(trifluoromethyl)benzene?
The InChIKey is NIEMVPVRFPTXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6NO/c1-10(2,19-6-20)9-7(11(13,14)15)4-3-5-8(9)12(16,17)18/h3-5H,1-2H3.
What are the key properties of 2-(2-isocyanatopropan-2-yl)-1,3-bis(trifluoromethyl)benzene?
2-(2-isocyanatopropan-2-yl)-1,3-bis(trifluoromethyl)benzene has a molecular weight of 297.20 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanatopropan-2-yl)-1,3-bis(trifluoromethyl)benzene is sourced from PubChem (CID 86600543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).