(1,3-dichloro-1-phenylpropan-2-yl) acetate

C11H12Cl2O2 — CID 23263604

IUPAC(1,3-dichloro-1-phenylpropan-2-yl) acetate
SMILESCC(=O)OC(CCl)C(Cl)c1ccccc1
InChIInChI=1S/C11H12Cl2O2/c1-8(14)15-10(7-12)11(13)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3
InChIKeyQHDDUFHEIDDYJP-UHFFFAOYSA-N
MW247.12 g/mol
LogP3.14
Rot. Bonds4

About (1,3-dichloro-1-phenylpropan-2-yl) acetate

(1,3-dichloro-1-phenylpropan-2-yl) acetate (PubChem CID 23263604) has the molecular formula C11H12Cl2O2 and a molecular weight of 247.12 g/mol. Its IUPAC name is (1,3-dichloro-1-phenylpropan-2-yl) acetate.

Molecular Properties

Compound Name(1,3-dichloro-1-phenylpropan-2-yl) acetate
PubChem CID23263604
Molecular FormulaC11H12Cl2O2
Molecular Weight247.12 g/mol
Exact Mass246.02
IUPAC Name(1,3-dichloro-1-phenylpropan-2-yl) acetate
SMILESCC(=O)OC(CCl)C(Cl)c1ccccc1
InChIInChI=1S/C11H12Cl2O2/c1-8(14)15-10(7-12)11(13)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3
InChIKeyQHDDUFHEIDDYJP-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 53.14
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

[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
benzhydryl acetate;hydrazine
CID 122610283
(1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate
CID 174771336
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
[(1R)-2-chloro-1-phenylethyl] pentanoate
CID 71352661
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
[(1S)-1-phenylpentyl] acetate
CID 12651064
(3-chloro-2-oxo-3-phenylpropyl) acetate
CID 141131130
ethyl (2R)-2-amino-3-chloro-3-phenylpropanoate
CID 54155299
ethyl 2-amino-3-chloro-3-phenylpropanoate
CID 14423202
(3-acetyloxy-2,3-diphenylpropyl)-chloromercury
CID 12556517
[(1R)-2-chloro-1-phenylethyl] N-methylcarbamate
CID 11975171

Frequently Asked Questions

What is the IUPAC name of (1,3-dichloro-1-phenylpropan-2-yl) acetate?
The IUPAC name of (1,3-dichloro-1-phenylpropan-2-yl) acetate (CID 23263604) is (1,3-dichloro-1-phenylpropan-2-yl) acetate.
What is the SMILES notation for (1,3-dichloro-1-phenylpropan-2-yl) acetate?
The canonical SMILES for (1,3-dichloro-1-phenylpropan-2-yl) acetate is CC(=O)OC(CCl)C(Cl)c1ccccc1.
What is the InChIKey of (1,3-dichloro-1-phenylpropan-2-yl) acetate?
The InChIKey is QHDDUFHEIDDYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2/c1-8(14)15-10(7-12)11(13)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3.
What are the key properties of (1,3-dichloro-1-phenylpropan-2-yl) acetate?
(1,3-dichloro-1-phenylpropan-2-yl) acetate has a molecular weight of 247.12 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dichloro-1-phenylpropan-2-yl) acetate is sourced from PubChem (CID 23263604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).