1-methyl-3-(2,2,2-trifluoro-1-isocyanatoethyl)benzene

C10H8F3NO — CID 84783712

IUPAC1-methyl-3-(2,2,2-trifluoro-1-isocyanatoethyl)benzene
SMILESCc1cccc(C(N=C=O)C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO/c1-7-3-2-4-8(5-7)9(14-6-15)10(11,12)13/h2-5,9H,1H3
InChIKeyBYGKDCCOQMEKAC-UHFFFAOYSA-N
MW215.17 g/mol
LogP2.93
Rot. Bonds2

About 1-methyl-3-(2,2,2-trifluoro-1-isocyanatoethyl)benzene

1-methyl-3-(2,2,2-trifluoro-1-isocyanatoethyl)benzene (PubChem CID 84783712) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is 1-methyl-3-(2,2,2-trifluoro-1-isocyanatoethyl)benzene.

Molecular Properties

Compound Name1-methyl-3-(2,2,2-trifluoro-1-isocyanatoethyl)benzene
PubChem CID84783712
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name1-methyl-3-(2,2,2-trifluoro-1-isocyanatoethyl)benzene
SMILESCc1cccc(C(N=C=O)C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO/c1-7-3-2-4-8(5-7)9(14-6-15)10(11,12)13/h2-5,9H,1H3
InChIKeyBYGKDCCOQMEKAC-UHFFFAOYSA-N
XLogP2.93
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 52.93
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

3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile
CID 79560002
3,3,3-trifluoro-1-(3-methylphenyl)-2-(trifluoromethyl)propan-1-amine
CID 103311689
1-(1-fluoro-3-isocyanatopropyl)-3-methylbenzene
CID 84772713
4,4,4-trifluoro-3-(3-methylphenyl)butanal
CID 115029435
3,3,3-trifluoro-2-(3-methylphenyl)propan-1-amine
CID 79016159
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
carbon dioxide;1,3-xylene
CID 160806691
[2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate
CID 133054197
1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene
CID 177243602
1-methyl-3-(1,2,2-trifluoroethyl)benzene
CID 147922323
(1S,3S)-3-amino-4,4,4-trifluoro-1-(3-methylphenyl)butan-1-ol
CID 171237190
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2,2,2-trifluoro-1-isocyanatoethyl)benzene?
The IUPAC name of 1-methyl-3-(2,2,2-trifluoro-1-isocyanatoethyl)benzene (CID 84783712) is 1-methyl-3-(2,2,2-trifluoro-1-isocyanatoethyl)benzene.
What is the SMILES notation for 1-methyl-3-(2,2,2-trifluoro-1-isocyanatoethyl)benzene?
The canonical SMILES for 1-methyl-3-(2,2,2-trifluoro-1-isocyanatoethyl)benzene is Cc1cccc(C(N=C=O)C(F)(F)F)c1.
What is the InChIKey of 1-methyl-3-(2,2,2-trifluoro-1-isocyanatoethyl)benzene?
The InChIKey is BYGKDCCOQMEKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO/c1-7-3-2-4-8(5-7)9(14-6-15)10(11,12)13/h2-5,9H,1H3.
What are the key properties of 1-methyl-3-(2,2,2-trifluoro-1-isocyanatoethyl)benzene?
1-methyl-3-(2,2,2-trifluoro-1-isocyanatoethyl)benzene has a molecular weight of 215.17 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,2,2-trifluoro-1-isocyanatoethyl)benzene is sourced from PubChem (CID 84783712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).