trans-(1S,3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid

C11H6BrCl2F3O2 — CID 122618546

IUPACtrans-(1S,3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2cc(Br)cc(C(F)(F)F)c2)C1(Cl)Cl
InChIInChI=1S/C11H6BrCl2F3O2/c12-6-2-4(1-5(3-6)11(15,16)17)7-8(9(18)19)10(7,13)14/h1-3,7-8H,(H,18,19)/t7-,8+/m1/s1
InChIKeyGOIDVRAXQFUOKQ-SFYZADRCSA-N
MW377.97 g/mol
LogP4.44
Rot. Bonds2

About trans-(1S,3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid

trans-(1S,3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid (PubChem CID 122618546) has the molecular formula C11H6BrCl2F3O2 and a molecular weight of 377.97 g/mol. Its IUPAC name is trans-(1S,3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid
PubChem CID122618546
Molecular FormulaC11H6BrCl2F3O2
Molecular Weight377.97 g/mol
Exact Mass375.89
IUPAC Nametrans-(1S,3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2cc(Br)cc(C(F)(F)F)c2)C1(Cl)Cl
InChIInChI=1S/C11H6BrCl2F3O2/c12-6-2-4(1-5(3-6)11(15,16)17)7-8(9(18)19)10(7,13)14/h1-3,7-8H,(H,18,19)/t7-,8+/m1/s1
InChIKeyGOIDVRAXQFUOKQ-SFYZADRCSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.97
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze trans-(1S,3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid (CID 122618546) is trans-(1S,3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid is O=C(O)[C@@H]1[C@@H](c2cc(Br)cc(C(F)(F)F)c2)C1(Cl)Cl.
What is the InChIKey of trans-(1S,3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid?
The InChIKey is GOIDVRAXQFUOKQ-SFYZADRCSA-N. The full InChI is InChI=1S/C11H6BrCl2F3O2/c12-6-2-4(1-5(3-6)11(15,16)17)7-8(9(18)19)10(7,13)14/h1-3,7-8H,(H,18,19)/t7-,8+/m1/s1.
What are the key properties of trans-(1S,3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid has a molecular weight of 377.97 g/mol, XLogP of 4.44, 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-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 122618546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).