prop-2-ynyl 3,4,5-trifluorobenzoate

C10H5F3O2 — CID 59301763

IUPACprop-2-ynyl 3,4,5-trifluorobenzoate
SMILESC#CCOC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H5F3O2/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h1,4-5H,3H2
InChIKeySODQAZFUODXHFZ-UHFFFAOYSA-N
MW214.14 g/mol
LogP1.89
Rot. Bonds2

About prop-2-ynyl 3,4,5-trifluorobenzoate

prop-2-ynyl 3,4,5-trifluorobenzoate (PubChem CID 59301763) has the molecular formula C10H5F3O2 and a molecular weight of 214.14 g/mol. Its IUPAC name is prop-2-ynyl 3,4,5-trifluorobenzoate.

Molecular Properties

Compound Nameprop-2-ynyl 3,4,5-trifluorobenzoate
PubChem CID59301763
Molecular FormulaC10H5F3O2
Molecular Weight214.14 g/mol
Exact Mass214.02
IUPAC Nameprop-2-ynyl 3,4,5-trifluorobenzoate
SMILESC#CCOC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H5F3O2/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h1,4-5H,3H2
InChIKeySODQAZFUODXHFZ-UHFFFAOYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze prop-2-ynyl 3,4,5-trifluorobenzoate 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

propyl 3,4,5-trifluorobenzoate
CID 63186256
prop-2-ynyl 2,4,5-trifluoro-3-(hydroxymethyl)benzoate
CID 88858203
prop-2-ynyl 4-(trifluoromethyl)benzoate
CID 91726246
bis(prop-2-ynyl) 5-[hydroxy(prop-2-ynoxy)methyl]benzene-1,3-dicarboxylate
CID 129036155
prop-2-ynyl 2-chloro-4,5-difluorobenzoate
CID 86639398
2-ethoxyethyl 3,4,5-trifluorobenzoate
CID 63237218
prop-2-ynyl 3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzoate
CID 91682729
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
prop-2-ynyl 3-(bromomethyl)benzoate
CID 82534112
prop-2-ynyl 4-propan-2-ylbenzoate
CID 58591842
3,4,5-trifluoro-N-pent-4-ynylbenzamide
CID 103708893
3-amino-1-(3,4,5-trifluorophenyl)propan-1-one
CID 131141781

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3,4,5-trifluorobenzoate?
The IUPAC name of prop-2-ynyl 3,4,5-trifluorobenzoate (CID 59301763) is prop-2-ynyl 3,4,5-trifluorobenzoate.
What is the SMILES notation for prop-2-ynyl 3,4,5-trifluorobenzoate?
The canonical SMILES for prop-2-ynyl 3,4,5-trifluorobenzoate is C#CCOC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of prop-2-ynyl 3,4,5-trifluorobenzoate?
The InChIKey is SODQAZFUODXHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3O2/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h1,4-5H,3H2.
What are the key properties of prop-2-ynyl 3,4,5-trifluorobenzoate?
prop-2-ynyl 3,4,5-trifluorobenzoate has a molecular weight of 214.14 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3,4,5-trifluorobenzoate is sourced from PubChem (CID 59301763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).