N-but-3-yn-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide

C12H16F3NO — CID 114418969

IUPACN-but-3-yn-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESC#CC(C)NC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H16F3NO/c1-3-8(2)16-11(17)9-4-6-10(7-5-9)12(13,14)15/h1,8-10H,4-7H2,2H3,(H,16,17)
InChIKeyWMIIEYZTUGDWOW-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.49
Rot. Bonds2

About N-but-3-yn-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide

N-but-3-yn-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 114418969) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is N-but-3-yn-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID114418969
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC NameN-but-3-yn-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESC#CC(C)NC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H16F3NO/c1-3-8(2)16-11(17)9-4-6-10(7-5-9)12(13,14)15/h1,8-10H,4-7H2,2H3,(H,16,17)
InChIKeyWMIIEYZTUGDWOW-UHFFFAOYSA-N
XLogP2.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(but-3-yn-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 114418702
N-but-3-yn-2-yl-4-(trifluoromethyl)cyclohexan-1-amine
CID 114415201
4-[[(2S)-but-3-yn-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 139330088
tert-butyl N-[4-(but-3-yn-2-ylcarbamoyl)cyclohexyl]carbamate
CID 139335530
N-[1-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 138030340
N-(2-methylpropoxy)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 82721720
N-but-3-yn-2-ylcyclohex-3-ene-1-carboxamide
CID 114389785
N-(4,4-dimethylpent-1-yn-3-yl)cyclopropanecarboxamide
CID 131084572
N-(4-aminopentyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106122324
N-(4-methylpiperidin-4-yl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 114696561
2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
CID 105119465
3-methoxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 103152990

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-but-3-yn-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide (CID 114418969) is N-but-3-yn-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-but-3-yn-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-but-3-yn-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide is C#CC(C)NC(=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-but-3-yn-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is WMIIEYZTUGDWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-3-8(2)16-11(17)9-4-6-10(7-5-9)12(13,14)15/h1,8-10H,4-7H2,2H3,(H,16,17).
What are the key properties of N-but-3-yn-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide?
N-but-3-yn-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 247.26 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 114418969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).