(1,1-difluoro-2-isocyanatoethyl)cyclobutane

C7H9F2NO — CID 84764314

IUPAC(1,1-difluoro-2-isocyanatoethyl)cyclobutane
SMILESO=C=NCC(F)(F)C1CCC1
InChIInChI=1S/C7H9F2NO/c8-7(9,4-10-5-11)6-2-1-3-6/h6H,1-4H2
InChIKeyDXCDEMLELZCTOR-UHFFFAOYSA-N
MW161.15 g/mol
LogP1.76
Rot. Bonds3

About (1,1-difluoro-2-isocyanatoethyl)cyclobutane

(1,1-difluoro-2-isocyanatoethyl)cyclobutane (PubChem CID 84764314) has the molecular formula C7H9F2NO and a molecular weight of 161.15 g/mol. Its IUPAC name is (1,1-difluoro-2-isocyanatoethyl)cyclobutane.

Molecular Properties

Compound Name(1,1-difluoro-2-isocyanatoethyl)cyclobutane
PubChem CID84764314
Molecular FormulaC7H9F2NO
Molecular Weight161.15 g/mol
Exact Mass161.07
IUPAC Name(1,1-difluoro-2-isocyanatoethyl)cyclobutane
SMILESO=C=NCC(F)(F)C1CCC1
InChIInChI=1S/C7H9F2NO/c8-7(9,4-10-5-11)6-2-1-3-6/h6H,1-4H2
InChIKeyDXCDEMLELZCTOR-UHFFFAOYSA-N
XLogP1.76
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.15
LogP ≤ 51.76
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-3-isocyanatopropyl)cyclobutane
CID 84766804
2-(2-cyclobutyl-2,2-difluoroethyl)guanidine;hydroiodide
CID 130650729
1-(1,1-difluoroethyl)-3-isocyanatocyclohexane
CID 84770972
2-cyclobutyl-2,2-difluoroethanesulfonyl chloride
CID 105473384
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1,10-diisocyanatodecane
CID 87731266
1,1,1,2,2,3-hexafluoro-4-isocyanato-3-(isocyanatomethyl)butane
CID 87182387
1-(2-fluoropropan-2-yl)-2-(isocyanatomethyl)cyclopentane
CID 84769768
1-(2-isocyanatoethyl)-2-(trifluoromethyl)cyclohexane
CID 84787766
1-(isocyanatomethyl)-3-(trifluoromethyl)cyclopentane
CID 84772551
1-(1,1-difluoroethyl)-2-(2-isocyanatoethyl)cyclopentane
CID 84777151
cis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane
CID 86638773
trans-(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane
CID 86638774

Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-2-isocyanatoethyl)cyclobutane?
The IUPAC name of (1,1-difluoro-2-isocyanatoethyl)cyclobutane (CID 84764314) is (1,1-difluoro-2-isocyanatoethyl)cyclobutane.
What is the SMILES notation for (1,1-difluoro-2-isocyanatoethyl)cyclobutane?
The canonical SMILES for (1,1-difluoro-2-isocyanatoethyl)cyclobutane is O=C=NCC(F)(F)C1CCC1.
What is the InChIKey of (1,1-difluoro-2-isocyanatoethyl)cyclobutane?
The InChIKey is DXCDEMLELZCTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO/c8-7(9,4-10-5-11)6-2-1-3-6/h6H,1-4H2.
What are the key properties of (1,1-difluoro-2-isocyanatoethyl)cyclobutane?
(1,1-difluoro-2-isocyanatoethyl)cyclobutane has a molecular weight of 161.15 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-2-isocyanatoethyl)cyclobutane is sourced from PubChem (CID 84764314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).