2-methyloct-5-yn-4-yl 2-(trifluoromethyl)benzoate

C17H19F3O2 — CID 531208

IUPAC2-methyloct-5-yn-4-yl 2-(trifluoromethyl)benzoate
SMILESCCC#CC(CC(C)C)OC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H19F3O2/c1-4-5-8-13(11-12(2)3)22-16(21)14-9-6-7-10-15(14)17(18,19)20/h6-7,9-10,12-13H,4,11H2,1-3H3
InChIKeyVYVPNNHYVAJNSZ-UHFFFAOYSA-N
MW312.33 g/mol
LogP4.69
Rot. Bonds4

About 2-methyloct-5-yn-4-yl 2-(trifluoromethyl)benzoate

2-methyloct-5-yn-4-yl 2-(trifluoromethyl)benzoate (PubChem CID 531208) has the molecular formula C17H19F3O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-methyloct-5-yn-4-yl 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-methyloct-5-yn-4-yl 2-(trifluoromethyl)benzoate
PubChem CID531208
Molecular FormulaC17H19F3O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name2-methyloct-5-yn-4-yl 2-(trifluoromethyl)benzoate
SMILESCCC#CC(CC(C)C)OC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H19F3O2/c1-4-5-8-13(11-12(2)3)22-16(21)14-9-6-7-10-15(14)17(18,19)20/h6-7,9-10,12-13H,4,11H2,1-3H3
InChIKeyVYVPNNHYVAJNSZ-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 54.69
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

hex-4-yn-3-yl 2-(trifluoromethyl)benzoate
CID 531206
2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate
CID 531210
2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid
CID 68718515
methyl 2-(trifluoromethyl)benzoate
CID 2775578
2-amino-1-[2-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 157105936
N-(2-chloro-4-methylpentyl)-2-(trifluoromethyl)benzamide
CID 107157383
[2-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726256
bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate
CID 91754080
ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900
propan-2-yl 2-amino-3-(trifluoromethyl)benzoate
CID 60837934
1-ethoxypropan-2-yl 2-fluoro-3-(trifluoromethyl)benzoate
CID 103490942
N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-2-(trifluoromethyl)benzamide
CID 46572832

Frequently Asked Questions

What is the IUPAC name of 2-methyloct-5-yn-4-yl 2-(trifluoromethyl)benzoate?
The IUPAC name of 2-methyloct-5-yn-4-yl 2-(trifluoromethyl)benzoate (CID 531208) is 2-methyloct-5-yn-4-yl 2-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-methyloct-5-yn-4-yl 2-(trifluoromethyl)benzoate?
The canonical SMILES for 2-methyloct-5-yn-4-yl 2-(trifluoromethyl)benzoate is CCC#CC(CC(C)C)OC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-methyloct-5-yn-4-yl 2-(trifluoromethyl)benzoate?
The InChIKey is VYVPNNHYVAJNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O2/c1-4-5-8-13(11-12(2)3)22-16(21)14-9-6-7-10-15(14)17(18,19)20/h6-7,9-10,12-13H,4,11H2,1-3H3.
What are the key properties of 2-methyloct-5-yn-4-yl 2-(trifluoromethyl)benzoate?
2-methyloct-5-yn-4-yl 2-(trifluoromethyl)benzoate has a molecular weight of 312.33 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloct-5-yn-4-yl 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 531208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).