1-(1,1-difluoroethyl)-3-isocyanato-5-(trifluoromethyl)benzene

C10H6F5NO — CID 162577062

IUPAC1-(1,1-difluoroethyl)-3-isocyanato-5-(trifluoromethyl)benzene
SMILESCC(F)(F)c1cc(N=C=O)cc(C(F)(F)F)c1
InChIInChI=1S/C10H6F5NO/c1-9(11,12)6-2-7(10(13,14)15)4-8(3-6)16-5-17/h2-4H,1H3
InChIKeyINPRLEGSKQIJEQ-UHFFFAOYSA-N
MW251.15 g/mol
LogP3.78
Rot. Bonds2

About 1-(1,1-difluoroethyl)-3-isocyanato-5-(trifluoromethyl)benzene

1-(1,1-difluoroethyl)-3-isocyanato-5-(trifluoromethyl)benzene (PubChem CID 162577062) has the molecular formula C10H6F5NO and a molecular weight of 251.15 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-3-isocyanato-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-3-isocyanato-5-(trifluoromethyl)benzene
PubChem CID162577062
Molecular FormulaC10H6F5NO
Molecular Weight251.15 g/mol
Exact Mass251.04
IUPAC Name1-(1,1-difluoroethyl)-3-isocyanato-5-(trifluoromethyl)benzene
SMILESCC(F)(F)c1cc(N=C=O)cc(C(F)(F)F)c1
InChIInChI=1S/C10H6F5NO/c1-9(11,12)6-2-7(10(13,14)15)4-8(3-6)16-5-17/h2-4H,1H3
InChIKeyINPRLEGSKQIJEQ-UHFFFAOYSA-N
XLogP3.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.15
LogP ≤ 53.78
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-(1,1-difluoroethyl)-3-isocyanato-5-(trifluoromethyl)benzene?
The IUPAC name of 1-(1,1-difluoroethyl)-3-isocyanato-5-(trifluoromethyl)benzene (CID 162577062) is 1-(1,1-difluoroethyl)-3-isocyanato-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1,1-difluoroethyl)-3-isocyanato-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1,1-difluoroethyl)-3-isocyanato-5-(trifluoromethyl)benzene is CC(F)(F)c1cc(N=C=O)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(1,1-difluoroethyl)-3-isocyanato-5-(trifluoromethyl)benzene?
The InChIKey is INPRLEGSKQIJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F5NO/c1-9(11,12)6-2-7(10(13,14)15)4-8(3-6)16-5-17/h2-4H,1H3.
What are the key properties of 1-(1,1-difluoroethyl)-3-isocyanato-5-(trifluoromethyl)benzene?
1-(1,1-difluoroethyl)-3-isocyanato-5-(trifluoromethyl)benzene has a molecular weight of 251.15 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-3-isocyanato-5-(trifluoromethyl)benzene is sourced from PubChem (CID 162577062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).