7-isocyanato-2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene

C10H6F3NO — CID 115028174

IUPAC7-isocyanato-2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESO=C=NC1Cc2c1cccc2C(F)(F)F
InChIInChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-2-6-7(8)4-9(6)14-5-15/h1-3,9H,4H2
InChIKeyDBJGTCBTCKIMSO-UHFFFAOYSA-N
MW213.16 g/mol
LogP2.64
Rot. Bonds1

About 7-isocyanato-2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene

7-isocyanato-2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 115028174) has the molecular formula C10H6F3NO and a molecular weight of 213.16 g/mol. Its IUPAC name is 7-isocyanato-2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name7-isocyanato-2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID115028174
Molecular FormulaC10H6F3NO
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Name7-isocyanato-2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESO=C=NC1Cc2c1cccc2C(F)(F)F
InChIInChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-2-6-7(8)4-9(6)14-5-15/h1-3,9H,4H2
InChIKeyDBJGTCBTCKIMSO-UHFFFAOYSA-N
XLogP2.64
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 52.64
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-amino-4-(trifluoromethyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 115045511
2-(2-isocyanatopropan-2-yl)-1,3-bis(trifluoromethyl)benzene
CID 86600543
1-isocyanato-2-(trifluoromethyl)benzene
CID 16794
(1R)-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
CID 156594473
1-cyclopropyl-2,3-bis(trifluoromethyl)benzene
CID 175858113
4-tert-butyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115063777
2-[2-(trifluoromethyl)phenyl]piperidin-4-one
CID 75982795
4-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 117198099
1-chloro-2-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene
CID 117408897
4-isocyanato-8-methoxy-3,4-dihydro-2H-chromene
CID 83832693
3-(trifluoromethyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-9-ol
CID 74034713
4-(trifluoromethyl)-2,3-dihydro-1H-indene
CID 126626843

Frequently Asked Questions

What is the IUPAC name of 7-isocyanato-2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 7-isocyanato-2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene (CID 115028174) is 7-isocyanato-2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 7-isocyanato-2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 7-isocyanato-2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene is O=C=NC1Cc2c1cccc2C(F)(F)F.
What is the InChIKey of 7-isocyanato-2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is DBJGTCBTCKIMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-2-6-7(8)4-9(6)14-5-15/h1-3,9H,4H2.
What are the key properties of 7-isocyanato-2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
7-isocyanato-2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 213.16 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyanato-2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 115028174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).