1-(1,1-difluoroethyl)-1-isocyanatocycloheptane

C10H15F2NO — CID 84777143

IUPAC1-(1,1-difluoroethyl)-1-isocyanatocycloheptane
SMILESCC(F)(F)C1(N=C=O)CCCCCC1
InChIInChI=1S/C10H15F2NO/c1-9(11,12)10(13-8-14)6-4-2-3-5-7-10/h2-7H2,1H3
InChIKeyFKXMRGJRMHTFOP-UHFFFAOYSA-N
MW203.23 g/mol
LogP3.07
Rot. Bonds2

About 1-(1,1-difluoroethyl)-1-isocyanatocycloheptane

1-(1,1-difluoroethyl)-1-isocyanatocycloheptane (PubChem CID 84777143) has the molecular formula C10H15F2NO and a molecular weight of 203.23 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-1-isocyanatocycloheptane.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-1-isocyanatocycloheptane
PubChem CID84777143
Molecular FormulaC10H15F2NO
Molecular Weight203.23 g/mol
Exact Mass203.11
IUPAC Name1-(1,1-difluoroethyl)-1-isocyanatocycloheptane
SMILESCC(F)(F)C1(N=C=O)CCCCCC1
InChIInChI=1S/C10H15F2NO/c1-9(11,12)10(13-8-14)6-4-2-3-5-7-10/h2-7H2,1H3
InChIKeyFKXMRGJRMHTFOP-UHFFFAOYSA-N
XLogP3.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-1-isocyanatocycloheptane?
The IUPAC name of 1-(1,1-difluoroethyl)-1-isocyanatocycloheptane (CID 84777143) is 1-(1,1-difluoroethyl)-1-isocyanatocycloheptane.
What is the SMILES notation for 1-(1,1-difluoroethyl)-1-isocyanatocycloheptane?
The canonical SMILES for 1-(1,1-difluoroethyl)-1-isocyanatocycloheptane is CC(F)(F)C1(N=C=O)CCCCCC1.
What is the InChIKey of 1-(1,1-difluoroethyl)-1-isocyanatocycloheptane?
The InChIKey is FKXMRGJRMHTFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO/c1-9(11,12)10(13-8-14)6-4-2-3-5-7-10/h2-7H2,1H3.
What are the key properties of 1-(1,1-difluoroethyl)-1-isocyanatocycloheptane?
1-(1,1-difluoroethyl)-1-isocyanatocycloheptane has a molecular weight of 203.23 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-1-isocyanatocycloheptane is sourced from PubChem (CID 84777143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).