[4-(trifluoromethyl)phenyl] prop-2-ynoate

C10H5F3O2 — CID 87293499

IUPAC[4-(trifluoromethyl)phenyl] prop-2-ynoate
SMILESC#CC(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H5F3O2/c1-2-9(14)15-8-5-3-7(4-6-8)10(11,12)13/h1,3-6H
InChIKeyDXHPYYNTAMBSAH-UHFFFAOYSA-N
MW214.14 g/mol
LogP2.24
Rot. Bonds1

About [4-(trifluoromethyl)phenyl] prop-2-ynoate

[4-(trifluoromethyl)phenyl] prop-2-ynoate (PubChem CID 87293499) has the molecular formula C10H5F3O2 and a molecular weight of 214.14 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] prop-2-ynoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] prop-2-ynoate
PubChem CID87293499
Molecular FormulaC10H5F3O2
Molecular Weight214.14 g/mol
Exact Mass214.02
IUPAC Name[4-(trifluoromethyl)phenyl] prop-2-ynoate
SMILESC#CC(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H5F3O2/c1-2-9(14)15-8-5-3-7(4-6-8)10(11,12)13/h1,3-6H
InChIKeyDXHPYYNTAMBSAH-UHFFFAOYSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(trifluoromethyl)phenyl] carbonofluoridate
CID 10774714
(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
CID 70424353
2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid
CID 154384674
but-2-ynedioic acid;phenyl prop-2-ynoate
CID 174844571
methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate
CID 132597599
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate
CID 90353996
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 154164722
[4-(trifluoromethyl)phenyl] 2-(diaminomethylideneamino)acetate
CID 174284297
[4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate
CID 154714021
[4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate
CID 56838966

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] prop-2-ynoate?
The IUPAC name of [4-(trifluoromethyl)phenyl] prop-2-ynoate (CID 87293499) is [4-(trifluoromethyl)phenyl] prop-2-ynoate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] prop-2-ynoate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] prop-2-ynoate is C#CC(=O)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] prop-2-ynoate?
The InChIKey is DXHPYYNTAMBSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3O2/c1-2-9(14)15-8-5-3-7(4-6-8)10(11,12)13/h1,3-6H.
What are the key properties of [4-(trifluoromethyl)phenyl] prop-2-ynoate?
[4-(trifluoromethyl)phenyl] prop-2-ynoate has a molecular weight of 214.14 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] prop-2-ynoate is sourced from PubChem (CID 87293499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).