cis-(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carbaldehyde

C10H6Cl3FO — CID 122615213

IUPACcis-(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carbaldehyde
SMILESO=C[C@@H]1[C@@H](c2ccc(F)c(Cl)c2)C1(Cl)Cl
InChIInChI=1S/C10H6Cl3FO/c11-7-3-5(1-2-8(7)14)9-6(4-15)10(9,12)13/h1-4,6,9H/t6-,9-/m1/s1
InChIKeyJFGPRMYSURXERZ-HZGVNTEJSA-N
MW267.51 g/mol
LogP3.57
Rot. Bonds2

About cis-(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carbaldehyde

cis-(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carbaldehyde (PubChem CID 122615213) has the molecular formula C10H6Cl3FO and a molecular weight of 267.51 g/mol. Its IUPAC name is cis-(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Namecis-(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carbaldehyde
PubChem CID122615213
Molecular FormulaC10H6Cl3FO
Molecular Weight267.51 g/mol
Exact Mass265.95
IUPAC Namecis-(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carbaldehyde
SMILESO=C[C@@H]1[C@@H](c2ccc(F)c(Cl)c2)C1(Cl)Cl
InChIInChI=1S/C10H6Cl3FO/c11-7-3-5(1-2-8(7)14)9-6(4-15)10(9,12)13/h1-4,6,9H/t6-,9-/m1/s1
InChIKeyJFGPRMYSURXERZ-HZGVNTEJSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carbaldehyde?
The IUPAC name of cis-(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carbaldehyde (CID 122615213) is cis-(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for cis-(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carbaldehyde?
The canonical SMILES for cis-(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carbaldehyde is O=C[C@@H]1[C@@H](c2ccc(F)c(Cl)c2)C1(Cl)Cl.
What is the InChIKey of cis-(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carbaldehyde?
The InChIKey is JFGPRMYSURXERZ-HZGVNTEJSA-N. The full InChI is InChI=1S/C10H6Cl3FO/c11-7-3-5(1-2-8(7)14)9-6(4-15)10(9,12)13/h1-4,6,9H/t6-,9-/m1/s1.
What are the key properties of cis-(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carbaldehyde?
cis-(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carbaldehyde has a molecular weight of 267.51 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 122615213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).