N-(3-ethynylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C16H16F3NO — CID 115583716

IUPACN-(3-ethynylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESC#Cc1cccc(NC(=O)C2CCCCC2C(F)(F)F)c1
InChIInChI=1S/C16H16F3NO/c1-2-11-6-5-7-12(10-11)20-15(21)13-8-3-4-9-14(13)16(17,18)19/h1,5-7,10,13-14H,3-4,8-9H2,(H,20,21)
InChIKeyWFHWPZSPXQXSTQ-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.98
Rot. Bonds2

About N-(3-ethynylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-(3-ethynylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 115583716) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID115583716
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC NameN-(3-ethynylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESC#Cc1cccc(NC(=O)C2CCCCC2C(F)(F)F)c1
InChIInChI=1S/C16H16F3NO/c1-2-11-6-5-7-12(10-11)20-15(21)13-8-3-4-9-14(13)16(17,18)19/h1,5-7,10,13-14H,3-4,8-9H2,(H,20,21)
InChIKeyWFHWPZSPXQXSTQ-UHFFFAOYSA-N
XLogP3.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.98
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

N-[3-(methylaminomethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 119441053
N-(4-cyanophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583698
N-(3-ethynylphenyl)azepane-2-carboxamide
CID 64564559
N-(4-bromo-3-chlorophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107620593
N-(4-bromo-3-methylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583700
2-ethyl-N-(3-ethynylphenyl)oxolane-3-carboxamide
CID 114104398
2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
CID 119178941
N-(3-acetamido-4-fluorophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 87002288
N-(3-ethynylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66469161
4-(aminomethyl)-N-(3-ethynylphenyl)cyclohexane-1-carboxamide
CID 79527469
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
N-(3-ethynylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 60864784

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(3-ethynylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 115583716) is N-(3-ethynylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is C#Cc1cccc(NC(=O)C2CCCCC2C(F)(F)F)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is WFHWPZSPXQXSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO/c1-2-11-6-5-7-12(10-11)20-15(21)13-8-3-4-9-14(13)16(17,18)19/h1,5-7,10,13-14H,3-4,8-9H2,(H,20,21).
What are the key properties of N-(3-ethynylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(3-ethynylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 295.30 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 115583716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).