trans-(1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid

C8H11Cl3O2 — CID 12546555

IUPACtrans-(1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1CC(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c1-7(2)4(3-8(9,10)11)5(7)6(12)13/h4-5H,3H2,1-2H3,(H,12,13)/t4-,5-/m0/s1
InChIKeyNZWWZHKTQANWRM-WHFBIAKZSA-N
MW245.53 g/mol
LogP3.10
Rot. Bonds2

About trans-(1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid

trans-(1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid (PubChem CID 12546555) has the molecular formula C8H11Cl3O2 and a molecular weight of 245.53 g/mol. Its IUPAC name is trans-(1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid
PubChem CID12546555
Molecular FormulaC8H11Cl3O2
Molecular Weight245.53 g/mol
Exact Mass243.98
IUPAC Nametrans-(1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1CC(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c1-7(2)4(3-8(9,10)11)5(7)6(12)13/h4-5H,3H2,1-2H3,(H,12,13)/t4-,5-/m0/s1
InChIKeyNZWWZHKTQANWRM-WHFBIAKZSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid (CID 12546555) is trans-(1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1CC(Cl)(Cl)Cl.
What is the InChIKey of trans-(1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid?
The InChIKey is NZWWZHKTQANWRM-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H11Cl3O2/c1-7(2)4(3-8(9,10)11)5(7)6(12)13/h4-5H,3H2,1-2H3,(H,12,13)/t4-,5-/m0/s1.
What are the key properties of trans-(1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid?
trans-(1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid has a molecular weight of 245.53 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 12546555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).