1-(isocyanatomethyl)-3,5-bis(trifluoromethyl)benzene

C10H5F6NO — CID 155971314

IUPAC1-(isocyanatomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESO=C=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H5F6NO/c11-9(12,13)7-1-6(4-17-5-18)2-8(3-7)10(14,15)16/h1-3H,4H2
InChIKeyUPHWLPRHCFQGHT-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.56
Rot. Bonds2

About 1-(isocyanatomethyl)-3,5-bis(trifluoromethyl)benzene

1-(isocyanatomethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 155971314) has the molecular formula C10H5F6NO and a molecular weight of 269.14 g/mol. Its IUPAC name is 1-(isocyanatomethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(isocyanatomethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID155971314
Molecular FormulaC10H5F6NO
Molecular Weight269.14 g/mol
Exact Mass269.03
IUPAC Name1-(isocyanatomethyl)-3,5-bis(trifluoromethyl)benzene
SMILESO=C=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H5F6NO/c11-9(12,13)7-1-6(4-17-5-18)2-8(3-7)10(14,15)16/h1-3H,4H2
InChIKeyUPHWLPRHCFQGHT-UHFFFAOYSA-N
XLogP3.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of 1-(isocyanatomethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(isocyanatomethyl)-3,5-bis(trifluoromethyl)benzene (CID 155971314) is 1-(isocyanatomethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(isocyanatomethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(isocyanatomethyl)-3,5-bis(trifluoromethyl)benzene is O=C=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(isocyanatomethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is UPHWLPRHCFQGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6NO/c11-9(12,13)7-1-6(4-17-5-18)2-8(3-7)10(14,15)16/h1-3H,4H2.
What are the key properties of 1-(isocyanatomethyl)-3,5-bis(trifluoromethyl)benzene?
1-(isocyanatomethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 269.14 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 155971314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).