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

C14H14Cl4O2 — CID 13080565

IUPAC2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(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)
InChIKeyWVUZEKMMBDVAKW-UHFFFAOYSA-N
MW356.08 g/mol
LogP4.93
Rot. Bonds4

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

2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid (PubChem CID 13080565) has the molecular formula C14H14Cl4O2 and a molecular weight of 356.08 g/mol. Its IUPAC name is 2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid
PubChem CID13080565
Molecular FormulaC14H14Cl4O2
Molecular Weight356.08 g/mol
Exact Mass353.97
IUPAC Name2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(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)
InChIKeyWVUZEKMMBDVAKW-UHFFFAOYSA-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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Related Compounds

trans-(1R,3R)-2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 54452373
trans-(1S,3S)-3-[1,2-dibromo-2-chloro-2-(4-chlorophenyl)ethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 131713016
3-(dichloromethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 20528815
trans-(1S,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]cyclopropane-1-carboxylic acid
CID 57290307
cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091534
(3S)-2,2-dimethyl-3-[(1R)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylic acid
CID 70508572
carbonic acid;1-chloro-4-[(1R,2S)-1,2-dibromo-1-chloro-2-(2,2-dimethylcyclopropyl)ethyl]benzene
CID 70574991
(2R)-2-(4-chlorophenyl)-2-(dimethylamino)propanoic acid
CID 51887906
3-[(1R)-1-acetyloxy-2,2,2-trichloroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 18639320
(3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 54049478
2-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)propanoic acid
CID 63703799
2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid
CID 90150684

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid (CID 13080565) is 2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(Cl)C(Cl)(Cl)c1ccc(Cl)cc1.
What is the InChIKey of 2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is WVUZEKMMBDVAKW-UHFFFAOYSA-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).
What are the key properties of 2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid?
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 2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 13080565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).