1-(2,2-difluoro-2-isocyanatoethyl)-4-methylbenzene

C10H9F2NO — CID 105450438

IUPAC1-(2,2-difluoro-2-isocyanatoethyl)-4-methylbenzene
SMILESCc1ccc(CC(F)(F)N=C=O)cc1
InChIInChI=1S/C10H9F2NO/c1-8-2-4-9(5-3-8)6-10(11,12)13-7-14/h2-5H,6H2,1H3
InChIKeyNRMYRYVAYAZKCZ-UHFFFAOYSA-N
MW197.18 g/mol
LogP2.47
Rot. Bonds3

About 1-(2,2-difluoro-2-isocyanatoethyl)-4-methylbenzene

1-(2,2-difluoro-2-isocyanatoethyl)-4-methylbenzene (PubChem CID 105450438) has the molecular formula C10H9F2NO and a molecular weight of 197.18 g/mol. Its IUPAC name is 1-(2,2-difluoro-2-isocyanatoethyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(2,2-difluoro-2-isocyanatoethyl)-4-methylbenzene
PubChem CID105450438
Molecular FormulaC10H9F2NO
Molecular Weight197.18 g/mol
Exact Mass197.07
IUPAC Name1-(2,2-difluoro-2-isocyanatoethyl)-4-methylbenzene
SMILESCc1ccc(CC(F)(F)N=C=O)cc1
InChIInChI=1S/C10H9F2NO/c1-8-2-4-9(5-3-8)6-10(11,12)13-7-14/h2-5H,6H2,1H3
InChIKeyNRMYRYVAYAZKCZ-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)-2-methylbenzene
CID 105450437
2,2-difluoro-3-(4-methylphenyl)propanal
CID 105440973
ethane;1-methyl-4-(2,2,2-trifluoroethyl)benzene
CID 143144792
2,2-difluoro-3-(4-methylphenyl)propanoyl chloride
CID 105473373
1-(2,2-difluoropropyl)-4-methylbenzene;ethane;methanol
CID 143347604
2-fluoro-3-methyl-2-[(4-methylphenyl)methyl]butan-1-amine
CID 112566808
3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal
CID 115029432
2,2-difluoro-N-methyl-3-(4-methylphenyl)propan-1-amine
CID 105452062
4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline
CID 170390648
3-(4-methylphenyl)prop-1-en-1-one
CID 54502931
1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene
CID 82044775
3,3-dimethyl-4-(4-methylphenyl)butan-2-one
CID 15767343

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-2-isocyanatoethyl)-4-methylbenzene?
The IUPAC name of 1-(2,2-difluoro-2-isocyanatoethyl)-4-methylbenzene (CID 105450438) is 1-(2,2-difluoro-2-isocyanatoethyl)-4-methylbenzene.
What is the SMILES notation for 1-(2,2-difluoro-2-isocyanatoethyl)-4-methylbenzene?
The canonical SMILES for 1-(2,2-difluoro-2-isocyanatoethyl)-4-methylbenzene is Cc1ccc(CC(F)(F)N=C=O)cc1.
What is the InChIKey of 1-(2,2-difluoro-2-isocyanatoethyl)-4-methylbenzene?
The InChIKey is NRMYRYVAYAZKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO/c1-8-2-4-9(5-3-8)6-10(11,12)13-7-14/h2-5H,6H2,1H3.
What are the key properties of 1-(2,2-difluoro-2-isocyanatoethyl)-4-methylbenzene?
1-(2,2-difluoro-2-isocyanatoethyl)-4-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)-4-methylbenzene is sourced from PubChem (CID 105450438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).