3-bromo-5-(2,2-difluorocyclopropyl)benzoic acid

C10H7BrF2O2 — CID 155586729

IUPAC3-bromo-5-(2,2-difluorocyclopropyl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(C2CC2(F)F)c1
InChIInChI=1S/C10H7BrF2O2/c11-7-2-5(8-4-10(8,12)13)1-6(3-7)9(14)15/h1-3,8H,4H2,(H,14,15)
InChIKeyZETGRGRLOHKHAU-UHFFFAOYSA-N
MW277.06 g/mol
LogP3.27
Rot. Bonds2

About 3-bromo-5-(2,2-difluorocyclopropyl)benzoic acid

3-bromo-5-(2,2-difluorocyclopropyl)benzoic acid (PubChem CID 155586729) has the molecular formula C10H7BrF2O2 and a molecular weight of 277.06 g/mol. Its IUPAC name is 3-bromo-5-(2,2-difluorocyclopropyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(2,2-difluorocyclopropyl)benzoic acid
PubChem CID155586729
Molecular FormulaC10H7BrF2O2
Molecular Weight277.06 g/mol
Exact Mass275.96
IUPAC Name3-bromo-5-(2,2-difluorocyclopropyl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(C2CC2(F)F)c1
InChIInChI=1S/C10H7BrF2O2/c11-7-2-5(8-4-10(8,12)13)1-6(3-7)9(14)15/h1-3,8H,4H2,(H,14,15)
InChIKeyZETGRGRLOHKHAU-UHFFFAOYSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.06
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-Bromobenzoic acid
CID 11456
4-Bromo-2-methylbenzoic acid
CID 99570
3-Bromo-4-fluorobenzoic acid
CID 70509
5-Bromo-2-methylbenzoic acid
CID 346004
2-Bromo-3-methylbenzoic acid
CID 2735588
3-Bromo-2-methylbenzoic Acid
CID 2735590
5-Bromoisophthalic acid
CID 90073
Methyl 3-bromo-5-(trifluoromethyl)benzoate
CID 18942156
5-Bromo-2-fluorobenzoic acid
CID 2736315
2-Bromo-6-(trifluoromethyl)benzoic acid
CID 4737630
5-Bromo-2-cyclopropylbenzoic acid
CID 84018358
3-Bromo-5-methylbenzoic acid
CID 3433127

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,2-difluorocyclopropyl)benzoic acid?
The IUPAC name of 3-bromo-5-(2,2-difluorocyclopropyl)benzoic acid (CID 155586729) is 3-bromo-5-(2,2-difluorocyclopropyl)benzoic acid.
What is the SMILES notation for 3-bromo-5-(2,2-difluorocyclopropyl)benzoic acid?
The canonical SMILES for 3-bromo-5-(2,2-difluorocyclopropyl)benzoic acid is O=C(O)c1cc(Br)cc(C2CC2(F)F)c1.
What is the InChIKey of 3-bromo-5-(2,2-difluorocyclopropyl)benzoic acid?
The InChIKey is ZETGRGRLOHKHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2O2/c11-7-2-5(8-4-10(8,12)13)1-6(3-7)9(14)15/h1-3,8H,4H2,(H,14,15).
What are the key properties of 3-bromo-5-(2,2-difluorocyclopropyl)benzoic acid?
3-bromo-5-(2,2-difluorocyclopropyl)benzoic acid has a molecular weight of 277.06 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,2-difluorocyclopropyl)benzoic acid is sourced from PubChem (CID 155586729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).