3,4,5-trifluoro-2-prop-1-ynylbenzoic acid

C10H5F3O2 — CID 57454517

IUPAC3,4,5-trifluoro-2-prop-1-ynylbenzoic acid
SMILESCC#Cc1c(C(=O)O)cc(F)c(F)c1F
InChIInChI=1S/C10H5F3O2/c1-2-3-5-6(10(14)15)4-7(11)9(13)8(5)12/h4H,1H3,(H,14,15)
InChIKeyQGWRVPMLEXFMLN-UHFFFAOYSA-N
MW214.14 g/mol
LogP2.17
Rot. Bonds1

About 3,4,5-trifluoro-2-prop-1-ynylbenzoic acid

3,4,5-trifluoro-2-prop-1-ynylbenzoic acid (PubChem CID 57454517) has the molecular formula C10H5F3O2 and a molecular weight of 214.14 g/mol. Its IUPAC name is 3,4,5-trifluoro-2-prop-1-ynylbenzoic acid.

Molecular Properties

Compound Name3,4,5-trifluoro-2-prop-1-ynylbenzoic acid
PubChem CID57454517
Molecular FormulaC10H5F3O2
Molecular Weight214.14 g/mol
Exact Mass214.02
IUPAC Name3,4,5-trifluoro-2-prop-1-ynylbenzoic acid
SMILESCC#Cc1c(C(=O)O)cc(F)c(F)c1F
InChIInChI=1S/C10H5F3O2/c1-2-3-5-6(10(14)15)4-7(11)9(13)8(5)12/h4H,1H3,(H,14,15)
InChIKeyQGWRVPMLEXFMLN-UHFFFAOYSA-N
XLogP2.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5-tetrafluorobenzoic acid;tetrahydrofluoride
CID 175062708
2,4,5-trifluoro-3-methylbenzoic acid
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3-bromo-2,4,5-trifluorobenzoic acid
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5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
2,3-difluoro-5-(methylsulfamoyl)benzoic acid
CID 68839247
3-amino-4,5-difluoro-2-hydroxybenzoic acid
CID 83817838
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
2,3-difluoro-5-hydroxybenzoic acid
CID 26596765
3-ethoxy-2,4,5-trifluorobenzoic acid
CID 10632694
3,4,5,7,8-pentafluoronaphthalene-2-carboxylic acid
CID 100982612
3-chloro-2,5-difluoro-4-methylbenzoic acid
CID 170274339

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-2-prop-1-ynylbenzoic acid?
The IUPAC name of 3,4,5-trifluoro-2-prop-1-ynylbenzoic acid (CID 57454517) is 3,4,5-trifluoro-2-prop-1-ynylbenzoic acid.
What is the SMILES notation for 3,4,5-trifluoro-2-prop-1-ynylbenzoic acid?
The canonical SMILES for 3,4,5-trifluoro-2-prop-1-ynylbenzoic acid is CC#Cc1c(C(=O)O)cc(F)c(F)c1F.
What is the InChIKey of 3,4,5-trifluoro-2-prop-1-ynylbenzoic acid?
The InChIKey is QGWRVPMLEXFMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3O2/c1-2-3-5-6(10(14)15)4-7(11)9(13)8(5)12/h4H,1H3,(H,14,15).
What are the key properties of 3,4,5-trifluoro-2-prop-1-ynylbenzoic acid?
3,4,5-trifluoro-2-prop-1-ynylbenzoic acid has a molecular weight of 214.14 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-2-prop-1-ynylbenzoic acid is sourced from PubChem (CID 57454517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).