1,1,1-trichloropropan-2-yl benzoate

C10H9Cl3O2 — CID 569862

IUPAC1,1,1-trichloropropan-2-yl benzoate
SMILESCC(OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H9Cl3O2/c1-7(10(11,12)13)15-9(14)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyUOZZELCKTHEAQQ-UHFFFAOYSA-N
MW267.54 g/mol
LogP3.60
Rot. Bonds2

About 1,1,1-trichloropropan-2-yl benzoate

1,1,1-trichloropropan-2-yl benzoate (PubChem CID 569862) has the molecular formula C10H9Cl3O2 and a molecular weight of 267.54 g/mol. Its IUPAC name is 1,1,1-trichloropropan-2-yl benzoate.

Molecular Properties

Compound Name1,1,1-trichloropropan-2-yl benzoate
PubChem CID569862
Molecular FormulaC10H9Cl3O2
Molecular Weight267.54 g/mol
Exact Mass265.97
IUPAC Name1,1,1-trichloropropan-2-yl benzoate
SMILESCC(OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H9Cl3O2/c1-7(10(11,12)13)15-9(14)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyUOZZELCKTHEAQQ-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.54
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
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[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
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1-phenylethyl benzoate
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[(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate
CID 134892781
(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate
CID 23126004
[1,1-difluoro-1-(trioxidanylsulfanyl)propan-2-yl] benzoate
CID 89457691
2-benzoyloxy-2-chloroacetic acid
CID 173354746
1,2,2-trichloroethyl benzoate
CID 67853900
1,1,1-trichloropropan-2-yl hydrogen carbonate
CID 54020857
1-benzoyloxyethyl 4-hydroxybenzoate
CID 22257585
(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloropropan-2-yl benzoate?
The IUPAC name of 1,1,1-trichloropropan-2-yl benzoate (CID 569862) is 1,1,1-trichloropropan-2-yl benzoate.
What is the SMILES notation for 1,1,1-trichloropropan-2-yl benzoate?
The canonical SMILES for 1,1,1-trichloropropan-2-yl benzoate is CC(OC(=O)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloropropan-2-yl benzoate?
The InChIKey is UOZZELCKTHEAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3O2/c1-7(10(11,12)13)15-9(14)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 1,1,1-trichloropropan-2-yl benzoate?
1,1,1-trichloropropan-2-yl benzoate has a molecular weight of 267.54 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloropropan-2-yl benzoate is sourced from PubChem (CID 569862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).