1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene

C12H11F2NO — CID 117319194

IUPAC1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cccc(CC(F)F)c2)CC1
InChIInChI=1S/C12H11F2NO/c13-11(14)7-9-2-1-3-10(6-9)12(4-5-12)15-8-16/h1-3,6,11H,4-5,7H2
InChIKeyCGAHXPJDJJSNIZ-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.82
Rot. Bonds4

About 1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene

1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene (PubChem CID 117319194) has the molecular formula C12H11F2NO and a molecular weight of 223.22 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene
PubChem CID117319194
Molecular FormulaC12H11F2NO
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cccc(CC(F)F)c2)CC1
InChIInChI=1S/C12H11F2NO/c13-11(14)7-9-2-1-3-10(6-9)12(4-5-12)15-8-16/h1-3,6,11H,4-5,7H2
InChIKeyCGAHXPJDJJSNIZ-UHFFFAOYSA-N
XLogP2.82
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.82
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

1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol
CID 117112487
1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene
CID 117346277
1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene
CID 117113006
1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene
CID 117312330
1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene
CID 83412563
1-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene
CID 84798547
1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene
CID 117112620
1-ethoxy-3-(1-isocyanatocyclopropyl)benzene
CID 105455219
1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene
CID 117397159
2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol
CID 117112521
1-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene
CID 84804939
1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol
CID 117370399

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene (CID 117319194) is 1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2cccc(CC(F)F)c2)CC1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene?
The InChIKey is CGAHXPJDJJSNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO/c13-11(14)7-9-2-1-3-10(6-9)12(4-5-12)15-8-16/h1-3,6,11H,4-5,7H2.
What are the key properties of 1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene?
1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene has a molecular weight of 223.22 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 117319194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).