N-hex-1-yn-3-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide

C14H20F3NO — CID 103528526

IUPACN-hex-1-yn-3-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESC#CC(CCC)NC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H20F3NO/c1-3-6-12(4-2)18-13(19)10-7-5-8-11(9-10)14(15,16)17/h2,10-12H,3,5-9H2,1H3,(H,18,19)
InChIKeyFZHJJJZIIPEWHX-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.27
Rot. Bonds4

About N-hex-1-yn-3-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-hex-1-yn-3-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 103528526) has the molecular formula C14H20F3NO and a molecular weight of 275.31 g/mol. Its IUPAC name is N-hex-1-yn-3-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-hex-1-yn-3-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID103528526
Molecular FormulaC14H20F3NO
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC NameN-hex-1-yn-3-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESC#CC(CCC)NC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H20F3NO/c1-3-6-12(4-2)18-13(19)10-7-5-8-11(9-10)14(15,16)17/h2,10-12H,3,5-9H2,1H3,(H,18,19)
InChIKeyFZHJJJZIIPEWHX-UHFFFAOYSA-N
XLogP3.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.27
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-hex-1-yn-3-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-hex-1-yn-3-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 103528526) is N-hex-1-yn-3-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-hex-1-yn-3-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-hex-1-yn-3-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide is C#CC(CCC)NC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-hex-1-yn-3-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is FZHJJJZIIPEWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO/c1-3-6-12(4-2)18-13(19)10-7-5-8-11(9-10)14(15,16)17/h2,10-12H,3,5-9H2,1H3,(H,18,19).
What are the key properties of N-hex-1-yn-3-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-hex-1-yn-3-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 275.31 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-1-yn-3-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 103528526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).