trans-(1S,3S)-3-(4-bromo-3,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid

C10H5BrCl2F2O2 — CID 122615686

IUPACtrans-(1S,3S)-3-(4-bromo-3,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2cc(F)c(Br)c(F)c2)C1(Cl)Cl
InChIInChI=1S/C10H5BrCl2F2O2/c11-8-4(14)1-3(2-5(8)15)6-7(9(16)17)10(6,12)13/h1-2,6-7H,(H,16,17)/t6-,7+/m1/s1
InChIKeyFPIYBOODKPCOHA-RQJHMYQMSA-N
MW345.95 g/mol
LogP3.70
Rot. Bonds2

About trans-(1S,3S)-3-(4-bromo-3,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid

trans-(1S,3S)-3-(4-bromo-3,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid (PubChem CID 122615686) has the molecular formula C10H5BrCl2F2O2 and a molecular weight of 345.95 g/mol. Its IUPAC name is trans-(1S,3S)-3-(4-bromo-3,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(4-bromo-3,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid
PubChem CID122615686
Molecular FormulaC10H5BrCl2F2O2
Molecular Weight345.95 g/mol
Exact Mass343.88
IUPAC Nametrans-(1S,3S)-3-(4-bromo-3,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2cc(F)c(Br)c(F)c2)C1(Cl)Cl
InChIInChI=1S/C10H5BrCl2F2O2/c11-8-4(14)1-3(2-5(8)15)6-7(9(16)17)10(6,12)13/h1-2,6-7H,(H,16,17)/t6-,7+/m1/s1
InChIKeyFPIYBOODKPCOHA-RQJHMYQMSA-N
XLogP3.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.95
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(4-bromo-3,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-(4-bromo-3,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid (CID 122615686) is trans-(1S,3S)-3-(4-bromo-3,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-(4-bromo-3,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-(4-bromo-3,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid is O=C(O)[C@@H]1[C@@H](c2cc(F)c(Br)c(F)c2)C1(Cl)Cl.
What is the InChIKey of trans-(1S,3S)-3-(4-bromo-3,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid?
The InChIKey is FPIYBOODKPCOHA-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H5BrCl2F2O2/c11-8-4(14)1-3(2-5(8)15)6-7(9(16)17)10(6,12)13/h1-2,6-7H,(H,16,17)/t6-,7+/m1/s1.
What are the key properties of trans-(1S,3S)-3-(4-bromo-3,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-(4-bromo-3,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid has a molecular weight of 345.95 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(4-bromo-3,5-difluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 122615686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).