hex-4-yn-3-yl 2-(trifluoromethyl)benzoate

C14H13F3O2 — CID 531206

IUPAChex-4-yn-3-yl 2-(trifluoromethyl)benzoate
SMILESCC#CC(CC)OC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H13F3O2/c1-3-7-10(4-2)19-13(18)11-8-5-6-9-12(11)14(15,16)17/h5-6,8-10H,4H2,1-2H3
InChIKeyVTPKBXHSYNVGMH-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.66
Rot. Bonds3

About hex-4-yn-3-yl 2-(trifluoromethyl)benzoate

hex-4-yn-3-yl 2-(trifluoromethyl)benzoate (PubChem CID 531206) has the molecular formula C14H13F3O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is hex-4-yn-3-yl 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namehex-4-yn-3-yl 2-(trifluoromethyl)benzoate
PubChem CID531206
Molecular FormulaC14H13F3O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Namehex-4-yn-3-yl 2-(trifluoromethyl)benzoate
SMILESCC#CC(CC)OC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H13F3O2/c1-3-7-10(4-2)19-13(18)11-8-5-6-9-12(11)14(15,16)17/h5-6,8-10H,4H2,1-2H3
InChIKeyVTPKBXHSYNVGMH-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyloct-5-yn-4-yl 2-(trifluoromethyl)benzoate
CID 531208
hex-4-yn-3-yl 4-fluorobenzoate
CID 530958
methyl 2-(trifluoromethyl)benzoate
CID 2775578
2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate
CID 531210
2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate
CID 91726282
2-(dimethylamino)ethyl 2-(trifluoromethyl)benzoate
CID 91693936
pent-2-en-4-ynyl 2-(trifluoromethyl)benzoate
CID 531205
[2-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726256
ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900
(3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate
CID 532425
2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid
CID 68718515
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838158

Frequently Asked Questions

What is the IUPAC name of hex-4-yn-3-yl 2-(trifluoromethyl)benzoate?
The IUPAC name of hex-4-yn-3-yl 2-(trifluoromethyl)benzoate (CID 531206) is hex-4-yn-3-yl 2-(trifluoromethyl)benzoate.
What is the SMILES notation for hex-4-yn-3-yl 2-(trifluoromethyl)benzoate?
The canonical SMILES for hex-4-yn-3-yl 2-(trifluoromethyl)benzoate is CC#CC(CC)OC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of hex-4-yn-3-yl 2-(trifluoromethyl)benzoate?
The InChIKey is VTPKBXHSYNVGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O2/c1-3-7-10(4-2)19-13(18)11-8-5-6-9-12(11)14(15,16)17/h5-6,8-10H,4H2,1-2H3.
What are the key properties of hex-4-yn-3-yl 2-(trifluoromethyl)benzoate?
hex-4-yn-3-yl 2-(trifluoromethyl)benzoate has a molecular weight of 270.25 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-4-yn-3-yl 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 531206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).