1,1,1-trifluoro-2-isocyanato-2-(trifluoromethyl)butane

C6H5F6NO — CID 15880717

IUPAC1,1,1-trifluoro-2-isocyanato-2-(trifluoromethyl)butane
SMILESCCC(N=C=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F6NO/c1-2-4(13-3-14,5(7,8)9)6(10,11)12/h2H2,1H3
InChIKeySMXKYGHXLGSQFO-UHFFFAOYSA-N
MW221.10 g/mol
LogP2.60
Rot. Bonds2

About 1,1,1-trifluoro-2-isocyanato-2-(trifluoromethyl)butane

1,1,1-trifluoro-2-isocyanato-2-(trifluoromethyl)butane (PubChem CID 15880717) has the molecular formula C6H5F6NO and a molecular weight of 221.10 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-isocyanato-2-(trifluoromethyl)butane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-isocyanato-2-(trifluoromethyl)butane
PubChem CID15880717
Molecular FormulaC6H5F6NO
Molecular Weight221.10 g/mol
Exact Mass221.03
IUPAC Name1,1,1-trifluoro-2-isocyanato-2-(trifluoromethyl)butane
SMILESCCC(N=C=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F6NO/c1-2-4(13-3-14,5(7,8)9)6(10,11)12/h2H2,1H3
InChIKeySMXKYGHXLGSQFO-UHFFFAOYSA-N
XLogP2.60
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.10
LogP ≤ 52.60
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'}

Analyze 1,1,1-trifluoro-2-isocyanato-2-(trifluoromethyl)butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-ditert-butyl-3,5-diisocyanato-2,2,6,6-tetramethylheptane
CID 20528071
3,6-diisocyanato-3,6-dimethyloctane
CID 20528064
1,1,2-trifluoro-1-isocyanatoethane
CID 87096803
1,1-difluoro-1-isocyanato-2-methoxyethane
CID 117273778
1,1,5,5-tetrafluoro-1,5-diisocyanatopentane
CID 87981887
1,1-difluoro-1-isocyanato-4-methylpentane
CID 105432009
6,6-diisocyanatoundecane
CID 161043518
2-isocyanato-2-methylpropane;octane
CID 19005108
N-[2-methyl-2-(trifluoromethyl)butylidene]hydroxylamine
CID 170051513
6,6-diisocyanatopentadecane
CID 141432192
1,1-difluoro-2-isocyanato-2-methylpropane
CID 84762408
1-bromo-2-isocyanato-2-methylpropane
CID 14448838

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-isocyanato-2-(trifluoromethyl)butane?
The IUPAC name of 1,1,1-trifluoro-2-isocyanato-2-(trifluoromethyl)butane (CID 15880717) is 1,1,1-trifluoro-2-isocyanato-2-(trifluoromethyl)butane.
What is the SMILES notation for 1,1,1-trifluoro-2-isocyanato-2-(trifluoromethyl)butane?
The canonical SMILES for 1,1,1-trifluoro-2-isocyanato-2-(trifluoromethyl)butane is CCC(N=C=O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-isocyanato-2-(trifluoromethyl)butane?
The InChIKey is SMXKYGHXLGSQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F6NO/c1-2-4(13-3-14,5(7,8)9)6(10,11)12/h2H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-isocyanato-2-(trifluoromethyl)butane?
1,1,1-trifluoro-2-isocyanato-2-(trifluoromethyl)butane has a molecular weight of 221.10 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-isocyanato-2-(trifluoromethyl)butane is sourced from PubChem (CID 15880717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).