1-ethynyl-2-(2,2,2-trifluoroethoxy)cyclohexane

C10H13F3O — CID 13485137

IUPAC1-ethynyl-2-(2,2,2-trifluoroethoxy)cyclohexane
SMILESC#CC1CCCCC1OCC(F)(F)F
InChIInChI=1S/C10H13F3O/c1-2-8-5-3-4-6-9(8)14-7-10(11,12)13/h1,8-9H,3-7H2
InChIKeyAVYNZUBKUZXSFE-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.76
Rot. Bonds2

About 1-ethynyl-2-(2,2,2-trifluoroethoxy)cyclohexane

1-ethynyl-2-(2,2,2-trifluoroethoxy)cyclohexane (PubChem CID 13485137) has the molecular formula C10H13F3O and a molecular weight of 206.21 g/mol. Its IUPAC name is 1-ethynyl-2-(2,2,2-trifluoroethoxy)cyclohexane.

Molecular Properties

Compound Name1-ethynyl-2-(2,2,2-trifluoroethoxy)cyclohexane
PubChem CID13485137
Molecular FormulaC10H13F3O
Molecular Weight206.21 g/mol
Exact Mass206.09
IUPAC Name1-ethynyl-2-(2,2,2-trifluoroethoxy)cyclohexane
SMILESC#CC1CCCCC1OCC(F)(F)F
InChIInChI=1S/C10H13F3O/c1-2-8-5-3-4-6-9(8)14-7-10(11,12)13/h1,8-9H,3-7H2
InChIKeyAVYNZUBKUZXSFE-UHFFFAOYSA-N
XLogP2.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-ethynyl-2-(2,2,2-trifluoroethoxy)cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-2-(2,2,2-trifluoroethoxy)cyclohexane
CID 62110594
cis-(1R,2S)-1-ethynyl-2-(2-methoxyethoxymethoxy)cyclohexane
CID 134895911
2,2,2-trifluoroethoxycycloheptane
CID 148866146
(2R,6S)-2,6-dimethyl-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]oxan-4-amine
CID 124856084
N-cyclohexyl-4-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 67483352
1-[2-(2,2-difluoropropoxy)cyclohexyl]piperidine
CID 58341563
(1R)-1-ethynyl-2-methylcyclohexane
CID 145137391
(NE)-N-[[1-[(2-ethynylcyclohexyl)oxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
CID 135789874
cis-(1R,2S)-1-ethoxy-2-prop-1-ynylcyclohexane
CID 100979947
(3aR,6aS)-6-(2,2,2-trifluoroethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 145105705
1-methyl-4-(2,2,2-trifluoroethoxy)cyclohexane
CID 21137277
N-(2,2,2-trifluoroethoxy)cyclobutanamine
CID 82711029

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-(2,2,2-trifluoroethoxy)cyclohexane?
The IUPAC name of 1-ethynyl-2-(2,2,2-trifluoroethoxy)cyclohexane (CID 13485137) is 1-ethynyl-2-(2,2,2-trifluoroethoxy)cyclohexane.
What is the SMILES notation for 1-ethynyl-2-(2,2,2-trifluoroethoxy)cyclohexane?
The canonical SMILES for 1-ethynyl-2-(2,2,2-trifluoroethoxy)cyclohexane is C#CC1CCCCC1OCC(F)(F)F.
What is the InChIKey of 1-ethynyl-2-(2,2,2-trifluoroethoxy)cyclohexane?
The InChIKey is AVYNZUBKUZXSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O/c1-2-8-5-3-4-6-9(8)14-7-10(11,12)13/h1,8-9H,3-7H2.
What are the key properties of 1-ethynyl-2-(2,2,2-trifluoroethoxy)cyclohexane?
1-ethynyl-2-(2,2,2-trifluoroethoxy)cyclohexane has a molecular weight of 206.21 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-(2,2,2-trifluoroethoxy)cyclohexane is sourced from PubChem (CID 13485137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).