1-(2,2-difluoro-2-isocyanatoethyl)-2-methylbenzene

C10H9F2NO — CID 105450437

IUPAC1-(2,2-difluoro-2-isocyanatoethyl)-2-methylbenzene
SMILESCc1ccccc1CC(F)(F)N=C=O
InChIInChI=1S/C10H9F2NO/c1-8-4-2-3-5-9(8)6-10(11,12)13-7-14/h2-5H,6H2,1H3
InChIKeyBJPTWTVSOPJWLT-UHFFFAOYSA-N
MW197.18 g/mol
LogP2.47
Rot. Bonds3

About 1-(2,2-difluoro-2-isocyanatoethyl)-2-methylbenzene

1-(2,2-difluoro-2-isocyanatoethyl)-2-methylbenzene (PubChem CID 105450437) has the molecular formula C10H9F2NO and a molecular weight of 197.18 g/mol. Its IUPAC name is 1-(2,2-difluoro-2-isocyanatoethyl)-2-methylbenzene.

Molecular Properties

Compound Name1-(2,2-difluoro-2-isocyanatoethyl)-2-methylbenzene
PubChem CID105450437
Molecular FormulaC10H9F2NO
Molecular Weight197.18 g/mol
Exact Mass197.07
IUPAC Name1-(2,2-difluoro-2-isocyanatoethyl)-2-methylbenzene
SMILESCc1ccccc1CC(F)(F)N=C=O
InChIInChI=1S/C10H9F2NO/c1-8-4-2-3-5-9(8)6-10(11,12)13-7-14/h2-5H,6H2,1H3
InChIKeyBJPTWTVSOPJWLT-UHFFFAOYSA-N
XLogP2.47
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.18
LogP ≤ 52.47
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-difluoro-2-isocyanatoethyl)-4-methylbenzene
CID 105450438
1-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)benzene
CID 166564224
2-methyl-1-(2-methylphenyl)propane-2-thiol
CID 10583708
1-(2,2-dimethylpropyl)-2-methylbenzene
CID 21464495
2-fluoro-2-methyl-3-(2-methylphenyl)propan-1-amine
CID 84718573
1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene
CID 117286606
3-(2-methylphenyl)prop-1-en-1-one
CID 91043821
2,2-difluoro-3-(2-methylphenyl)-1-phenylpropan-1-one
CID 132547565
2,3-dimethyl-2-[(2-methylphenyl)methyl]butan-1-ol
CID 83151379
1-(2,2-dimethylbut-3-ynyl)-2-methylbenzene
CID 122240113
2-[(2-methylphenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
CID 79450807
1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene
CID 82044715

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-2-isocyanatoethyl)-2-methylbenzene?
The IUPAC name of 1-(2,2-difluoro-2-isocyanatoethyl)-2-methylbenzene (CID 105450437) is 1-(2,2-difluoro-2-isocyanatoethyl)-2-methylbenzene.
What is the SMILES notation for 1-(2,2-difluoro-2-isocyanatoethyl)-2-methylbenzene?
The canonical SMILES for 1-(2,2-difluoro-2-isocyanatoethyl)-2-methylbenzene is Cc1ccccc1CC(F)(F)N=C=O.
What is the InChIKey of 1-(2,2-difluoro-2-isocyanatoethyl)-2-methylbenzene?
The InChIKey is BJPTWTVSOPJWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO/c1-8-4-2-3-5-9(8)6-10(11,12)13-7-14/h2-5H,6H2,1H3.
What are the key properties of 1-(2,2-difluoro-2-isocyanatoethyl)-2-methylbenzene?
1-(2,2-difluoro-2-isocyanatoethyl)-2-methylbenzene has a molecular weight of 197.18 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-2-isocyanatoethyl)-2-methylbenzene is sourced from PubChem (CID 105450437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).