1-(isocyanatomethyl)-3-(trifluoromethyl)cyclopentane

C8H10F3NO — CID 84772551

IUPAC1-(isocyanatomethyl)-3-(trifluoromethyl)cyclopentane
SMILESO=C=NCC1CCC(C(F)(F)F)C1
InChIInChI=1S/C8H10F3NO/c9-8(10,11)7-2-1-6(3-7)4-12-5-13/h6-7H,1-4H2
InChIKeyBXWYLXNDLOKVQH-UHFFFAOYSA-N
MW193.17 g/mol
LogP2.30
Rot. Bonds2

About 1-(isocyanatomethyl)-3-(trifluoromethyl)cyclopentane

1-(isocyanatomethyl)-3-(trifluoromethyl)cyclopentane (PubChem CID 84772551) has the molecular formula C8H10F3NO and a molecular weight of 193.17 g/mol. Its IUPAC name is 1-(isocyanatomethyl)-3-(trifluoromethyl)cyclopentane.

Molecular Properties

Compound Name1-(isocyanatomethyl)-3-(trifluoromethyl)cyclopentane
PubChem CID84772551
Molecular FormulaC8H10F3NO
Molecular Weight193.17 g/mol
Exact Mass193.07
IUPAC Name1-(isocyanatomethyl)-3-(trifluoromethyl)cyclopentane
SMILESO=C=NCC1CCC(C(F)(F)F)C1
InChIInChI=1S/C8H10F3NO/c9-8(10,11)7-2-1-6(3-7)4-12-5-13/h6-7H,1-4H2
InChIKeyBXWYLXNDLOKVQH-UHFFFAOYSA-N
XLogP2.30
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 52.30
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-(isocyanatomethyl)-3-(trifluoromethyl)cyclopentane?
The IUPAC name of 1-(isocyanatomethyl)-3-(trifluoromethyl)cyclopentane (CID 84772551) is 1-(isocyanatomethyl)-3-(trifluoromethyl)cyclopentane.
What is the SMILES notation for 1-(isocyanatomethyl)-3-(trifluoromethyl)cyclopentane?
The canonical SMILES for 1-(isocyanatomethyl)-3-(trifluoromethyl)cyclopentane is O=C=NCC1CCC(C(F)(F)F)C1.
What is the InChIKey of 1-(isocyanatomethyl)-3-(trifluoromethyl)cyclopentane?
The InChIKey is BXWYLXNDLOKVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO/c9-8(10,11)7-2-1-6(3-7)4-12-5-13/h6-7H,1-4H2.
What are the key properties of 1-(isocyanatomethyl)-3-(trifluoromethyl)cyclopentane?
1-(isocyanatomethyl)-3-(trifluoromethyl)cyclopentane has a molecular weight of 193.17 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethyl)-3-(trifluoromethyl)cyclopentane is sourced from PubChem (CID 84772551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).