1-(2-isocyanoethyl)-2-(trifluoromethyl)cyclopentane

C9H12F3N — CID 84771788

IUPAC1-(2-isocyanoethyl)-2-(trifluoromethyl)cyclopentane
SMILES[C-]#[N+]CCC1CCCC1C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-13-6-5-7-3-2-4-8(7)9(10,11)12/h7-8H,2-6H2
InChIKeyYJYMDLBHDQAIAH-UHFFFAOYSA-N
MW191.20 g/mol
LogP3.27
Rot. Bonds2

About 1-(2-isocyanoethyl)-2-(trifluoromethyl)cyclopentane

1-(2-isocyanoethyl)-2-(trifluoromethyl)cyclopentane (PubChem CID 84771788) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is 1-(2-isocyanoethyl)-2-(trifluoromethyl)cyclopentane.

Molecular Properties

Compound Name1-(2-isocyanoethyl)-2-(trifluoromethyl)cyclopentane
PubChem CID84771788
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name1-(2-isocyanoethyl)-2-(trifluoromethyl)cyclopentane
SMILES[C-]#[N+]CCC1CCCC1C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-13-6-5-7-3-2-4-8(7)9(10,11)12/h7-8H,2-6H2
InChIKeyYJYMDLBHDQAIAH-UHFFFAOYSA-N
XLogP3.27
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-Fluoro-3-(2-isocyanoethyl)cyclopentane
CID 84762650
1-Fluoro-2-(2-isocyanoethyl)cyclopentane
CID 84762651
1-(Fluoromethyl)-2-(isocyanomethyl)cyclopentane
CID 84762662
1-Fluoro-2-(isocyanomethyl)-1-methylcyclopentane
CID 84762667
(1-Fluoro-2-isocyanoethyl)cyclopentane
CID 84762669
1,1-Difluoro-3-(isocyanomethyl)cyclopentane
CID 84762867
1,1-Difluoro-2-(isocyanomethyl)cyclopentane
CID 84762868
1-Fluoro-2-(2-isocyanoethyl)-1-methylcyclopentane
CID 84763617
1-(1-Fluoroethyl)-2-(isocyanomethyl)cyclopentane
CID 84763631
1-(Fluoromethyl)-2-(2-isocyanoethyl)cyclopentane
CID 84763633
(1-Fluoro-3-isocyanopropyl)cyclopentane
CID 84763637
1,1-Difluoro-3-(2-isocyanoethyl)cyclopentane
CID 84764086

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanoethyl)-2-(trifluoromethyl)cyclopentane?
The IUPAC name of 1-(2-isocyanoethyl)-2-(trifluoromethyl)cyclopentane (CID 84771788) is 1-(2-isocyanoethyl)-2-(trifluoromethyl)cyclopentane.
What is the SMILES notation for 1-(2-isocyanoethyl)-2-(trifluoromethyl)cyclopentane?
The canonical SMILES for 1-(2-isocyanoethyl)-2-(trifluoromethyl)cyclopentane is [C-]#[N+]CCC1CCCC1C(F)(F)F.
What is the InChIKey of 1-(2-isocyanoethyl)-2-(trifluoromethyl)cyclopentane?
The InChIKey is YJYMDLBHDQAIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N/c1-13-6-5-7-3-2-4-8(7)9(10,11)12/h7-8H,2-6H2.
What are the key properties of 1-(2-isocyanoethyl)-2-(trifluoromethyl)cyclopentane?
1-(2-isocyanoethyl)-2-(trifluoromethyl)cyclopentane has a molecular weight of 191.20 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanoethyl)-2-(trifluoromethyl)cyclopentane is sourced from PubChem (CID 84771788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).