trans-(1R,3S)-3-(2-chloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C9H12ClF3O2 — CID 22820052

IUPACtrans-(1R,3S)-3-(2-chloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1CC(Cl)C(F)(F)F
InChIInChI=1S/C9H12ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h4-6H,3H2,1-2H3,(H,14,15)/t4-,5?,6-/m0/s1
InChIKeyWXRPTWOZORWLQE-BZWZBFKDSA-N
MW244.64 g/mol
LogP2.90
Rot. Bonds3

About trans-(1R,3S)-3-(2-chloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3S)-3-(2-chloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 22820052) has the molecular formula C9H12ClF3O2 and a molecular weight of 244.64 g/mol. Its IUPAC name is trans-(1R,3S)-3-(2-chloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-(2-chloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID22820052
Molecular FormulaC9H12ClF3O2
Molecular Weight244.64 g/mol
Exact Mass244.05
IUPAC Nametrans-(1R,3S)-3-(2-chloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1CC(Cl)C(F)(F)F
InChIInChI=1S/C9H12ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h4-6H,3H2,1-2H3,(H,14,15)/t4-,5?,6-/m0/s1
InChIKeyWXRPTWOZORWLQE-BZWZBFKDSA-N
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.64
LogP ≤ 52.90
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)-3-(2-chloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-(2-chloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 22820052) is trans-(1R,3S)-3-(2-chloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-(2-chloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-(2-chloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1CC(Cl)C(F)(F)F.
What is the InChIKey of trans-(1R,3S)-3-(2-chloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is WXRPTWOZORWLQE-BZWZBFKDSA-N. The full InChI is InChI=1S/C9H12ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h4-6H,3H2,1-2H3,(H,14,15)/t4-,5?,6-/m0/s1.
What are the key properties of trans-(1R,3S)-3-(2-chloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3S)-3-(2-chloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 244.64 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-(2-chloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 22820052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).