1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene

C11H8F3NO — CID 83412563

IUPAC1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene
SMILESO=C=NC1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C11H8F3NO/c12-11(13,14)9-3-1-2-8(6-9)10(4-5-10)15-7-16/h1-3,6H,4-5H2
InChIKeyMCERVZZEFPFYML-UHFFFAOYSA-N
MW227.19 g/mol
LogP3.03
Rot. Bonds2

About 1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene

1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene (PubChem CID 83412563) has the molecular formula C11H8F3NO and a molecular weight of 227.19 g/mol. Its IUPAC name is 1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene
PubChem CID83412563
Molecular FormulaC11H8F3NO
Molecular Weight227.19 g/mol
Exact Mass227.06
IUPAC Name1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene
SMILESO=C=NC1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C11H8F3NO/c12-11(13,14)9-3-1-2-8(6-9)10(4-5-10)15-7-16/h1-3,6H,4-5H2
InChIKeyMCERVZZEFPFYML-UHFFFAOYSA-N
XLogP3.03
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 53.03
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-(3,3-difluoro-1-isocyanatocyclobutyl)-3-(trifluoromethyl)benzene
CID 115051204
1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene
CID 115050747
1-(1-isocyanatocyclopropyl)-3-(2-methoxypropan-2-yl)benzene
CID 117112470
2-[3-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-1-ol
CID 117112521
1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene
CID 117112581
1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene
CID 117346277
1-(1-isocyanatocyclobutyl)-3-(2-methoxypropan-2-yl)benzene
CID 117112987
1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene
CID 117408896
1-(2,2-difluoroethyl)-3-(1-isocyanatocyclopropyl)benzene
CID 117319194
1-(2-fluoroethylsulfanyl)-3-(1-isocyanatocyclopropyl)benzene
CID 84798547
1-(1-isocyanatocyclopentyl)-3-methoxy-5-(trifluoromethyl)benzene
CID 117459268
5-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-1H-indole
CID 117419194

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene (CID 83412563) is 1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene is O=C=NC1(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene?
The InChIKey is MCERVZZEFPFYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO/c12-11(13,14)9-3-1-2-8(6-9)10(4-5-10)15-7-16/h1-3,6H,4-5H2.
What are the key properties of 1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene?
1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene has a molecular weight of 227.19 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 83412563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).