cis-(1S,3R)-2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid

C7H7Cl2F3O2 — CID 54573608

IUPACcis-(1S,3R)-2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid
SMILESC[C@@]1(CC(F)(F)F)[C@@H](C(=O)O)C1(Cl)Cl
InChIInChI=1S/C7H7Cl2F3O2/c1-5(2-6(10,11)12)3(4(13)14)7(5,8)9/h3H,2H2,1H3,(H,13,14)/t3-,5-/m1/s1
InChIKeyZZANFJKVFCHTMD-NQXXGFSBSA-N
MW251.03 g/mol
LogP2.83
Rot. Bonds2

About cis-(1S,3R)-2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid

cis-(1S,3R)-2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid (PubChem CID 54573608) has the molecular formula C7H7Cl2F3O2 and a molecular weight of 251.03 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid
PubChem CID54573608
Molecular FormulaC7H7Cl2F3O2
Molecular Weight251.03 g/mol
Exact Mass249.98
IUPAC Namecis-(1S,3R)-2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid
SMILESC[C@@]1(CC(F)(F)F)[C@@H](C(=O)O)C1(Cl)Cl
InChIInChI=1S/C7H7Cl2F3O2/c1-5(2-6(10,11)12)3(4(13)14)7(5,8)9/h3H,2H2,1H3,(H,13,14)/t3-,5-/m1/s1
InChIKeyZZANFJKVFCHTMD-NQXXGFSBSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.03
LogP ≤ 52.83
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 cis-(1S,3R)-2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid (CID 54573608) is cis-(1S,3R)-2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid is C[C@@]1(CC(F)(F)F)[C@@H](C(=O)O)C1(Cl)Cl.
What is the InChIKey of cis-(1S,3R)-2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid?
The InChIKey is ZZANFJKVFCHTMD-NQXXGFSBSA-N. The full InChI is InChI=1S/C7H7Cl2F3O2/c1-5(2-6(10,11)12)3(4(13)14)7(5,8)9/h3H,2H2,1H3,(H,13,14)/t3-,5-/m1/s1.
What are the key properties of cis-(1S,3R)-2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid?
cis-(1S,3R)-2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid has a molecular weight of 251.03 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dichloro-3-methyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54573608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).