3,3-difluoro-1-isocyanato-4,4-dimethylpentane

C8H13F2NO — CID 84767290

IUPAC3,3-difluoro-1-isocyanato-4,4-dimethylpentane
SMILESCC(C)(C)C(F)(F)CCN=C=O
InChIInChI=1S/C8H13F2NO/c1-7(2,3)8(9,10)4-5-11-6-12/h4-5H2,1-3H3
InChIKeyLHSPSUDBBHMVSM-UHFFFAOYSA-N
MW177.19 g/mol
LogP2.39
Rot. Bonds3

About 3,3-difluoro-1-isocyanato-4,4-dimethylpentane

3,3-difluoro-1-isocyanato-4,4-dimethylpentane (PubChem CID 84767290) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is 3,3-difluoro-1-isocyanato-4,4-dimethylpentane.

Molecular Properties

Compound Name3,3-difluoro-1-isocyanato-4,4-dimethylpentane
PubChem CID84767290
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name3,3-difluoro-1-isocyanato-4,4-dimethylpentane
SMILESCC(C)(C)C(F)(F)CCN=C=O
InChIInChI=1S/C8H13F2NO/c1-7(2,3)8(9,10)4-5-11-6-12/h4-5H2,1-3H3
InChIKeyLHSPSUDBBHMVSM-UHFFFAOYSA-N
XLogP2.39
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 52.39
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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Related Compounds

3-fluoro-1-isocyanato-3-methylbutane
CID 84762303
3,3,4,4-tetrafluoro-1-isocyanatononane
CID 159006949
1,1,2,2,3,3,4,4-octafluoro-6-isocyanatohexan-1-ol
CID 88879564
3,4,4,5,5,6,6,7,7,8,8,9,9,10-tetradecafluoro-1,12-diisocyanato-3,10-bis(trifluoromethyl)dodecane
CID 87731254
1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane
CID 150450832
(1,1-difluoro-3-isocyanatopropyl)cyclobutane
CID 84766804
1,2-diisocyanatoethane;hydrazine
CID 155127889
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1,10-diisocyanatodecane
CID 87731266
1,1,1-trifluoro-2-isocyanatoethane
CID 10678231
3,3-difluoro-4,4-dimethylpentan-1-ol
CID 105429698
chloro-(3-isocyanato-1,1-dimethoxypropyl)silane
CID 159167935
CID 155665877
CID 155665877

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-isocyanato-4,4-dimethylpentane?
The IUPAC name of 3,3-difluoro-1-isocyanato-4,4-dimethylpentane (CID 84767290) is 3,3-difluoro-1-isocyanato-4,4-dimethylpentane.
What is the SMILES notation for 3,3-difluoro-1-isocyanato-4,4-dimethylpentane?
The canonical SMILES for 3,3-difluoro-1-isocyanato-4,4-dimethylpentane is CC(C)(C)C(F)(F)CCN=C=O.
What is the InChIKey of 3,3-difluoro-1-isocyanato-4,4-dimethylpentane?
The InChIKey is LHSPSUDBBHMVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO/c1-7(2,3)8(9,10)4-5-11-6-12/h4-5H2,1-3H3.
What are the key properties of 3,3-difluoro-1-isocyanato-4,4-dimethylpentane?
3,3-difluoro-1-isocyanato-4,4-dimethylpentane has a molecular weight of 177.19 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-isocyanato-4,4-dimethylpentane is sourced from PubChem (CID 84767290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).