benzene;trifluoro(isocyanato)methane

C8H6F3NO — CID 19913967

IUPACbenzene;trifluoro(isocyanato)methane
SMILESO=C=NC(F)(F)F.c1ccccc1
InChIInChI=1S/C6H6.C2F3NO/c1-2-4-6-5-3-1;3-2(4,5)6-1-7/h1-6H;
InChIKeyDWIOFQGAZYVKHJ-UHFFFAOYSA-N
MW189.14 g/mol
LogP2.53
Rot. Bonds

About benzene;trifluoro(isocyanato)methane

benzene;trifluoro(isocyanato)methane (PubChem CID 19913967) has the molecular formula C8H6F3NO and a molecular weight of 189.14 g/mol. Its IUPAC name is benzene;trifluoro(isocyanato)methane.

Molecular Properties

Compound Namebenzene;trifluoro(isocyanato)methane
PubChem CID19913967
Molecular FormulaC8H6F3NO
Molecular Weight189.14 g/mol
Exact Mass189.04
IUPAC Namebenzene;trifluoro(isocyanato)methane
SMILESO=C=NC(F)(F)F.c1ccccc1
InChIInChI=1S/C6H6.C2F3NO/c1-2-4-6-5-3-1;3-2(4,5)6-1-7/h1-6H;
InChIKeyDWIOFQGAZYVKHJ-UHFFFAOYSA-N
XLogP2.53
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of benzene;trifluoro(isocyanato)methane?
The IUPAC name of benzene;trifluoro(isocyanato)methane (CID 19913967) is benzene;trifluoro(isocyanato)methane.
What is the SMILES notation for benzene;trifluoro(isocyanato)methane?
The canonical SMILES for benzene;trifluoro(isocyanato)methane is O=C=NC(F)(F)F.c1ccccc1.
What is the InChIKey of benzene;trifluoro(isocyanato)methane?
The InChIKey is DWIOFQGAZYVKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C2F3NO/c1-2-4-6-5-3-1;3-2(4,5)6-1-7/h1-6H;.
What are the key properties of benzene;trifluoro(isocyanato)methane?
benzene;trifluoro(isocyanato)methane has a molecular weight of 189.14 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;trifluoro(isocyanato)methane is sourced from PubChem (CID 19913967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).