3-(1,2,2-trifluorocyclopropyl)benzoic acid

C10H7F3O2 — CID 155822897

IUPAC3-(1,2,2-trifluorocyclopropyl)benzoic acid
SMILESO=C(O)c1cccc(C2(F)CC2(F)F)c1
InChIInChI=1S/C10H7F3O2/c11-9(5-10(9,12)13)7-3-1-2-6(4-7)8(14)15/h1-4H,5H2,(H,14,15)
InChIKeyRXSRAGXCVOBCBQ-UHFFFAOYSA-N
MW216.16 g/mol
LogP2.59
Rot. Bonds2

About 3-(1,2,2-trifluorocyclopropyl)benzoic acid

3-(1,2,2-trifluorocyclopropyl)benzoic acid (PubChem CID 155822897) has the molecular formula C10H7F3O2 and a molecular weight of 216.16 g/mol. Its IUPAC name is 3-(1,2,2-trifluorocyclopropyl)benzoic acid.

Molecular Properties

Compound Name3-(1,2,2-trifluorocyclopropyl)benzoic acid
PubChem CID155822897
Molecular FormulaC10H7F3O2
Molecular Weight216.16 g/mol
Exact Mass216.04
IUPAC Name3-(1,2,2-trifluorocyclopropyl)benzoic acid
SMILESO=C(O)c1cccc(C2(F)CC2(F)F)c1
InChIInChI=1S/C10H7F3O2/c11-9(5-10(9,12)13)7-3-1-2-6(4-7)8(14)15/h1-4H,5H2,(H,14,15)
InChIKeyRXSRAGXCVOBCBQ-UHFFFAOYSA-N
XLogP2.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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benzene-1,3-dicarboxylic acid;phosphane
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CID 87166459
3-(5-sulfanyltetrazol-5-yl)benzoic acid
CID 57121950
3-(1-methoxycyclopentyl)benzoic acid
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3-(1-methoxycyclobutyl)benzoic acid
CID 67062832
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
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benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,2-trifluorocyclopropyl)benzoic acid?
The IUPAC name of 3-(1,2,2-trifluorocyclopropyl)benzoic acid (CID 155822897) is 3-(1,2,2-trifluorocyclopropyl)benzoic acid.
What is the SMILES notation for 3-(1,2,2-trifluorocyclopropyl)benzoic acid?
The canonical SMILES for 3-(1,2,2-trifluorocyclopropyl)benzoic acid is O=C(O)c1cccc(C2(F)CC2(F)F)c1.
What is the InChIKey of 3-(1,2,2-trifluorocyclopropyl)benzoic acid?
The InChIKey is RXSRAGXCVOBCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O2/c11-9(5-10(9,12)13)7-3-1-2-6(4-7)8(14)15/h1-4H,5H2,(H,14,15).
What are the key properties of 3-(1,2,2-trifluorocyclopropyl)benzoic acid?
3-(1,2,2-trifluorocyclopropyl)benzoic acid has a molecular weight of 216.16 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,2-trifluorocyclopropyl)benzoic acid is sourced from PubChem (CID 155822897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).