N-(2,5-dimethylhex-3-yn-2-yl)-1-(trifluoromethyl)cyclopropane-1-carboxamide

C13H18F3NO — CID 166548350

IUPACN-(2,5-dimethylhex-3-yn-2-yl)-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC(C)C#CC(C)(C)NC(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C13H18F3NO/c1-9(2)5-6-11(3,4)17-10(18)12(7-8-12)13(14,15)16/h9H,7-8H2,1-4H3,(H,17,18)
InChIKeyPJKOFDDMFAXZKY-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.88
Rot. Bonds2

About N-(2,5-dimethylhex-3-yn-2-yl)-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-(2,5-dimethylhex-3-yn-2-yl)-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 166548350) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is N-(2,5-dimethylhex-3-yn-2-yl)-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylhex-3-yn-2-yl)-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID166548350
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC NameN-(2,5-dimethylhex-3-yn-2-yl)-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC(C)C#CC(C)(C)NC(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C13H18F3NO/c1-9(2)5-6-11(3,4)17-10(18)12(7-8-12)13(14,15)16/h9H,7-8H2,1-4H3,(H,17,18)
InChIKeyPJKOFDDMFAXZKY-UHFFFAOYSA-N
XLogP2.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylhex-3-yn-2-yl)-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(2,5-dimethylhex-3-yn-2-yl)-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 166548350) is N-(2,5-dimethylhex-3-yn-2-yl)-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(2,5-dimethylhex-3-yn-2-yl)-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(2,5-dimethylhex-3-yn-2-yl)-1-(trifluoromethyl)cyclopropane-1-carboxamide is CC(C)C#CC(C)(C)NC(=O)C1(C(F)(F)F)CC1.
What is the InChIKey of N-(2,5-dimethylhex-3-yn-2-yl)-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is PJKOFDDMFAXZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-9(2)5-6-11(3,4)17-10(18)12(7-8-12)13(14,15)16/h9H,7-8H2,1-4H3,(H,17,18).
What are the key properties of N-(2,5-dimethylhex-3-yn-2-yl)-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-(2,5-dimethylhex-3-yn-2-yl)-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 261.29 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylhex-3-yn-2-yl)-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 166548350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).