1,1-difluoro-1-isocyanato-4-methylpentane

C7H11F2NO — CID 105432009

IUPAC1,1-difluoro-1-isocyanato-4-methylpentane
SMILESCC(C)CCC(F)(F)N=C=O
InChIInChI=1S/C7H11F2NO/c1-6(2)3-4-7(8,9)10-5-11/h6H,3-4H2,1-2H3
InChIKeyVQSYGMUJFFFISM-UHFFFAOYSA-N
MW163.17 g/mol
LogP2.35
Rot. Bonds4

About 1,1-difluoro-1-isocyanato-4-methylpentane

1,1-difluoro-1-isocyanato-4-methylpentane (PubChem CID 105432009) has the molecular formula C7H11F2NO and a molecular weight of 163.17 g/mol. Its IUPAC name is 1,1-difluoro-1-isocyanato-4-methylpentane.

Molecular Properties

Compound Name1,1-difluoro-1-isocyanato-4-methylpentane
PubChem CID105432009
Molecular FormulaC7H11F2NO
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Name1,1-difluoro-1-isocyanato-4-methylpentane
SMILESCC(C)CCC(F)(F)N=C=O
InChIInChI=1S/C7H11F2NO/c1-6(2)3-4-7(8,9)10-5-11/h6H,3-4H2,1-2H3
InChIKeyVQSYGMUJFFFISM-UHFFFAOYSA-N
XLogP2.35
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 52.35
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'}

Analyze 1,1-difluoro-1-isocyanato-4-methylpentane 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

1,1,2-trifluoro-1-isocyanatoethane
CID 87096803
ethane;1,1,1-trifluoro-4-methylpentane
CID 142517870
1,1-diisocyanato-2,2,5-trimethylhexane
CID 87687882
1,1-difluoro-1-isocyanato-2-methoxyethane
CID 117273778
ethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate
CID 62398779
1-(2,2-difluoro-2-isocyanatoethyl)-4-methylbenzene
CID 105450438
1,1,1-trifluoro-2-isocyanato-2-(trifluoromethyl)butane
CID 15880717
1-isocyanato-4-methylpentane
CID 12705326
6,6-difluoro-2,10-dimethylundecane
CID 169289858
4-fluoro-4,7-dimethyloctan-3-one
CID 176990055
1,1,1,2,2,3-hexafluoro-6-methylheptan-3-amine
CID 22348872
1,1-diisocyanato-5-methylhexane
CID 141009823

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-isocyanato-4-methylpentane?
The IUPAC name of 1,1-difluoro-1-isocyanato-4-methylpentane (CID 105432009) is 1,1-difluoro-1-isocyanato-4-methylpentane.
What is the SMILES notation for 1,1-difluoro-1-isocyanato-4-methylpentane?
The canonical SMILES for 1,1-difluoro-1-isocyanato-4-methylpentane is CC(C)CCC(F)(F)N=C=O.
What is the InChIKey of 1,1-difluoro-1-isocyanato-4-methylpentane?
The InChIKey is VQSYGMUJFFFISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO/c1-6(2)3-4-7(8,9)10-5-11/h6H,3-4H2,1-2H3.
What are the key properties of 1,1-difluoro-1-isocyanato-4-methylpentane?
1,1-difluoro-1-isocyanato-4-methylpentane has a molecular weight of 163.17 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-isocyanato-4-methylpentane is sourced from PubChem (CID 105432009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).