1-tert-butyl-3-isocyano-5-(trifluoromethyl)benzene

C12H12F3N — CID 140777401

IUPAC1-tert-butyl-3-isocyano-5-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1cc(C(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N/c1-11(2,3)8-5-9(12(13,14)15)7-10(6-8)16-4/h5-7H,1-3H3
InChIKeyCOVIAZJFIXZGPF-UHFFFAOYSA-N
MW227.23 g/mol
LogP4.55
Rot. Bonds

About 1-tert-butyl-3-isocyano-5-(trifluoromethyl)benzene

1-tert-butyl-3-isocyano-5-(trifluoromethyl)benzene (PubChem CID 140777401) has the molecular formula C12H12F3N and a molecular weight of 227.23 g/mol. Its IUPAC name is 1-tert-butyl-3-isocyano-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-3-isocyano-5-(trifluoromethyl)benzene
PubChem CID140777401
Molecular FormulaC12H12F3N
Molecular Weight227.23 g/mol
Exact Mass227.09
IUPAC Name1-tert-butyl-3-isocyano-5-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1cc(C(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N/c1-11(2,3)8-5-9(12(13,14)15)7-10(6-8)16-4/h5-7H,1-3H3
InChIKeyCOVIAZJFIXZGPF-UHFFFAOYSA-N
XLogP4.55
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-isocyano-5-(trifluoromethyl)benzene?
The IUPAC name of 1-tert-butyl-3-isocyano-5-(trifluoromethyl)benzene (CID 140777401) is 1-tert-butyl-3-isocyano-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-tert-butyl-3-isocyano-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-tert-butyl-3-isocyano-5-(trifluoromethyl)benzene is [C-]#[N+]c1cc(C(C)(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of 1-tert-butyl-3-isocyano-5-(trifluoromethyl)benzene?
The InChIKey is COVIAZJFIXZGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N/c1-11(2,3)8-5-9(12(13,14)15)7-10(6-8)16-4/h5-7H,1-3H3.
What are the key properties of 1-tert-butyl-3-isocyano-5-(trifluoromethyl)benzene?
1-tert-butyl-3-isocyano-5-(trifluoromethyl)benzene has a molecular weight of 227.23 g/mol, XLogP of 4.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-isocyano-5-(trifluoromethyl)benzene is sourced from PubChem (CID 140777401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).