(3S)-3-(trifluoromethyl)hexanedioyl dichloride

C7H7Cl2F3O2 — CID 177307401

IUPAC(3S)-3-(trifluoromethyl)hexanedioyl dichloride
SMILESO=C(Cl)CCC(CC(=O)Cl)C(F)(F)F
InChIInChI=1S/C7H7Cl2F3O2/c8-5(13)2-1-4(3-6(9)14)7(10,11)12/h4H,1-3H2
InChIKeyTXMCLVKTDQIYOJ-UHFFFAOYSA-N
MW251.03 g/mol
LogP2.87
Rot. Bonds5

About (3S)-3-(trifluoromethyl)hexanedioyl dichloride

(3S)-3-(trifluoromethyl)hexanedioyl dichloride (PubChem CID 177307401) has the molecular formula C7H7Cl2F3O2 and a molecular weight of 251.03 g/mol. Its IUPAC name is (3S)-3-(trifluoromethyl)hexanedioyl dichloride.

Molecular Properties

Compound Name(3S)-3-(trifluoromethyl)hexanedioyl dichloride
PubChem CID177307401
Molecular FormulaC7H7Cl2F3O2
Molecular Weight251.03 g/mol
Exact Mass249.98
IUPAC Name(3S)-3-(trifluoromethyl)hexanedioyl dichloride
SMILESO=C(Cl)CCC(CC(=O)Cl)C(F)(F)F
InChIInChI=1S/C7H7Cl2F3O2/c8-5(13)2-1-4(3-6(9)14)7(10,11)12/h4H,1-3H2
InChIKeyTXMCLVKTDQIYOJ-UHFFFAOYSA-N
XLogP2.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.03
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(trifluoromethyl)hexanedioyl dichloride?
The IUPAC name of (3S)-3-(trifluoromethyl)hexanedioyl dichloride (CID 177307401) is (3S)-3-(trifluoromethyl)hexanedioyl dichloride.
What is the SMILES notation for (3S)-3-(trifluoromethyl)hexanedioyl dichloride?
The canonical SMILES for (3S)-3-(trifluoromethyl)hexanedioyl dichloride is O=C(Cl)CCC(CC(=O)Cl)C(F)(F)F.
What is the InChIKey of (3S)-3-(trifluoromethyl)hexanedioyl dichloride?
The InChIKey is TXMCLVKTDQIYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2F3O2/c8-5(13)2-1-4(3-6(9)14)7(10,11)12/h4H,1-3H2.
What are the key properties of (3S)-3-(trifluoromethyl)hexanedioyl dichloride?
(3S)-3-(trifluoromethyl)hexanedioyl dichloride has a molecular weight of 251.03 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(trifluoromethyl)hexanedioyl dichloride is sourced from PubChem (CID 177307401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).