trans-(1S,3S)-3-[1,2-dibromo-2-chloro-2-(4-chlorophenyl)ethyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C14H14Br2Cl2O2 — CID 131713016

IUPACtrans-(1S,3S)-3-[1,2-dibromo-2-chloro-2-(4-chlorophenyl)ethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1C(Br)C(Cl)(Br)c1ccc(Cl)cc1
InChIInChI=1S/C14H14Br2Cl2O2/c1-13(2)9(10(13)12(19)20)11(15)14(16,18)7-3-5-8(17)6-4-7/h3-6,9-11H,1-2H3,(H,19,20)/t9-,10-,11?,14?/m1/s1
InChIKeyFDLCIPWWCGGIIO-UJAIFEKYSA-N
MW444.98 g/mol
LogP5.25
Rot. Bonds4

About trans-(1S,3S)-3-[1,2-dibromo-2-chloro-2-(4-chlorophenyl)ethyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-[1,2-dibromo-2-chloro-2-(4-chlorophenyl)ethyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 131713016) has the molecular formula C14H14Br2Cl2O2 and a molecular weight of 444.98 g/mol. Its IUPAC name is trans-(1S,3S)-3-[1,2-dibromo-2-chloro-2-(4-chlorophenyl)ethyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[1,2-dibromo-2-chloro-2-(4-chlorophenyl)ethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID131713016
Molecular FormulaC14H14Br2Cl2O2
Molecular Weight444.98 g/mol
Exact Mass441.87
IUPAC Nametrans-(1S,3S)-3-[1,2-dibromo-2-chloro-2-(4-chlorophenyl)ethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1C(Br)C(Cl)(Br)c1ccc(Cl)cc1
InChIInChI=1S/C14H14Br2Cl2O2/c1-13(2)9(10(13)12(19)20)11(15)14(16,18)7-3-5-8(17)6-4-7/h3-6,9-11H,1-2H3,(H,19,20)/t9-,10-,11?,14?/m1/s1
InChIKeyFDLCIPWWCGGIIO-UJAIFEKYSA-N
XLogP5.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.98
LogP ≤ 55.25
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-(1S,3S)-3-[1,2-dibromo-2-chloro-2-(4-chlorophenyl)ethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[1,2-dibromo-2-chloro-2-(4-chlorophenyl)ethyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 131713016) is trans-(1S,3S)-3-[1,2-dibromo-2-chloro-2-(4-chlorophenyl)ethyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[1,2-dibromo-2-chloro-2-(4-chlorophenyl)ethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[1,2-dibromo-2-chloro-2-(4-chlorophenyl)ethyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@@H](C(=O)O)[C@@H]1C(Br)C(Cl)(Br)c1ccc(Cl)cc1.
What is the InChIKey of trans-(1S,3S)-3-[1,2-dibromo-2-chloro-2-(4-chlorophenyl)ethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is FDLCIPWWCGGIIO-UJAIFEKYSA-N. The full InChI is InChI=1S/C14H14Br2Cl2O2/c1-13(2)9(10(13)12(19)20)11(15)14(16,18)7-3-5-8(17)6-4-7/h3-6,9-11H,1-2H3,(H,19,20)/t9-,10-,11?,14?/m1/s1.
What are the key properties of trans-(1S,3S)-3-[1,2-dibromo-2-chloro-2-(4-chlorophenyl)ethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-[1,2-dibromo-2-chloro-2-(4-chlorophenyl)ethyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 444.98 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[1,2-dibromo-2-chloro-2-(4-chlorophenyl)ethyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 131713016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).