trans-(1R,3R)-2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid

C14H14Cl4O2 — CID 54452373

IUPACtrans-(1R,3R)-2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@H]1C(Cl)C(Cl)(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C14H14Cl4O2/c1-13(2)9(10(13)12(19)20)11(16)14(17,18)7-3-5-8(15)6-4-7/h3-6,9-11H,1-2H3,(H,19,20)/t9-,10-,11?/m0/s1
InChIKeyWVUZEKMMBDVAKW-QRHSGQBVSA-N
MW356.08 g/mol
LogP4.93
Rot. Bonds4

About trans-(1R,3R)-2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid

trans-(1R,3R)-2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid (PubChem CID 54452373) has the molecular formula C14H14Cl4O2 and a molecular weight of 356.08 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid
PubChem CID54452373
Molecular FormulaC14H14Cl4O2
Molecular Weight356.08 g/mol
Exact Mass353.97
IUPAC Nametrans-(1R,3R)-2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@H]1C(Cl)C(Cl)(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C14H14Cl4O2/c1-13(2)9(10(13)12(19)20)11(16)14(17,18)7-3-5-8(15)6-4-7/h3-6,9-11H,1-2H3,(H,19,20)/t9-,10-,11?/m0/s1
InChIKeyWVUZEKMMBDVAKW-QRHSGQBVSA-N
XLogP4.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.08
LogP ≤ 54.93
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,3R)-2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid (CID 54452373) is trans-(1R,3R)-2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@H]1C(Cl)C(Cl)(Cl)c1ccc(Cl)cc1.
What is the InChIKey of trans-(1R,3R)-2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is WVUZEKMMBDVAKW-QRHSGQBVSA-N. The full InChI is InChI=1S/C14H14Cl4O2/c1-13(2)9(10(13)12(19)20)11(16)14(17,18)7-3-5-8(15)6-4-7/h3-6,9-11H,1-2H3,(H,19,20)/t9-,10-,11?/m0/s1.
What are the key properties of trans-(1R,3R)-2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid?
trans-(1R,3R)-2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 356.08 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54452373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).