(1,1-difluoro-3-isocyanatopropyl)cyclobutane

C8H11F2NO — CID 84766804

IUPAC(1,1-difluoro-3-isocyanatopropyl)cyclobutane
SMILESO=C=NCCC(F)(F)C1CCC1
InChIInChI=1S/C8H11F2NO/c9-8(10,4-5-11-6-12)7-2-1-3-7/h7H,1-5H2
InChIKeyPNXCZCKNJVJCIB-UHFFFAOYSA-N
MW175.18 g/mol
LogP2.15
Rot. Bonds4

About (1,1-difluoro-3-isocyanatopropyl)cyclobutane

(1,1-difluoro-3-isocyanatopropyl)cyclobutane (PubChem CID 84766804) has the molecular formula C8H11F2NO and a molecular weight of 175.18 g/mol. Its IUPAC name is (1,1-difluoro-3-isocyanatopropyl)cyclobutane.

Molecular Properties

Compound Name(1,1-difluoro-3-isocyanatopropyl)cyclobutane
PubChem CID84766804
Molecular FormulaC8H11F2NO
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(1,1-difluoro-3-isocyanatopropyl)cyclobutane
SMILESO=C=NCCC(F)(F)C1CCC1
InChIInChI=1S/C8H11F2NO/c9-8(10,4-5-11-6-12)7-2-1-3-7/h7H,1-5H2
InChIKeyPNXCZCKNJVJCIB-UHFFFAOYSA-N
XLogP2.15
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 52.15
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

(1,1-difluoro-2-isocyanatoethyl)cyclobutane
CID 84764314
3-fluoro-1-isocyanato-3-methylbutane
CID 84762303
1-(2-isocyanatoethyl)-2-(trifluoromethyl)cyclohexane
CID 84787766
1-(1,1-difluoroethyl)-2-(2-isocyanatoethyl)cyclopentane
CID 84777151
3,3-difluoro-1-isocyanato-4,4-dimethylpentane
CID 84767290
1-(fluoromethyl)-4-(2-isocyanatoethyl)cyclohexane
CID 84769769
1-(1,1-difluoroethyl)-3-isocyanatocyclohexane
CID 84770972
2-cyclobutyl-2,2-difluoroethanesulfonyl chloride
CID 105473384
1-(2-fluoropropan-2-yl)-2-(isocyanatomethyl)cyclopentane
CID 84769768
3,3,4,4-tetrafluoro-1-isocyanatononane
CID 159006949
3-cyclopentyl-3,3-difluoro-N-methylpropan-1-amine
CID 105436986
1-(isocyanatomethyl)-3-(trifluoromethyl)cyclopentane
CID 84772551

Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-3-isocyanatopropyl)cyclobutane?
The IUPAC name of (1,1-difluoro-3-isocyanatopropyl)cyclobutane (CID 84766804) is (1,1-difluoro-3-isocyanatopropyl)cyclobutane.
What is the SMILES notation for (1,1-difluoro-3-isocyanatopropyl)cyclobutane?
The canonical SMILES for (1,1-difluoro-3-isocyanatopropyl)cyclobutane is O=C=NCCC(F)(F)C1CCC1.
What is the InChIKey of (1,1-difluoro-3-isocyanatopropyl)cyclobutane?
The InChIKey is PNXCZCKNJVJCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO/c9-8(10,4-5-11-6-12)7-2-1-3-7/h7H,1-5H2.
What are the key properties of (1,1-difluoro-3-isocyanatopropyl)cyclobutane?
(1,1-difluoro-3-isocyanatopropyl)cyclobutane has a molecular weight of 175.18 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-3-isocyanatopropyl)cyclobutane is sourced from PubChem (CID 84766804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).