acetic acid;1,1,1-trichloro-3-phenylpropan-2-ol

C11H13Cl3O3 — CID 174431181

IUPACacetic acid;1,1,1-trichloro-3-phenylpropan-2-ol
SMILESCC(=O)O.OC(Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H9Cl3O.C2H4O2/c10-9(11,12)8(13)6-7-4-2-1-3-5-7;1-2(3)4/h1-5,8,13H,6H2;1H3,(H,3,4)
InChIKeyUGYWGCQKFRKJQH-UHFFFAOYSA-N
MW299.58 g/mol
LogP3.05
Rot. Bonds2

About acetic acid;1,1,1-trichloro-3-phenylpropan-2-ol

acetic acid;1,1,1-trichloro-3-phenylpropan-2-ol (PubChem CID 174431181) has the molecular formula C11H13Cl3O3 and a molecular weight of 299.58 g/mol. Its IUPAC name is acetic acid;1,1,1-trichloro-3-phenylpropan-2-ol.

Molecular Properties

Compound Nameacetic acid;1,1,1-trichloro-3-phenylpropan-2-ol
PubChem CID174431181
Molecular FormulaC11H13Cl3O3
Molecular Weight299.58 g/mol
Exact Mass297.99
IUPAC Nameacetic acid;1,1,1-trichloro-3-phenylpropan-2-ol
SMILESCC(=O)O.OC(Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H9Cl3O.C2H4O2/c10-9(11,12)8(13)6-7-4-2-1-3-5-7;1-2(3)4/h1-5,8,13H,6H2;1H3,(H,3,4)
InChIKeyUGYWGCQKFRKJQH-UHFFFAOYSA-N
XLogP3.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.58
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 5051506
(3S)-3-chloro-4-phenylbutan-2-one
CID 93194172
3,3-diethyl-1-phenylpentan-2-ol
CID 141275578
N-acetyl-N-[2-benzyl-3-(diacetylamino)propyl]acetamide
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CID 162336088
3-benzylhexane-2,5-dione
CID 58379257
acetic acid;ethane;ethylbenzene;methane
CID 159768897
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193

Frequently Asked Questions

What is the IUPAC name of acetic acid;1,1,1-trichloro-3-phenylpropan-2-ol?
The IUPAC name of acetic acid;1,1,1-trichloro-3-phenylpropan-2-ol (CID 174431181) is acetic acid;1,1,1-trichloro-3-phenylpropan-2-ol.
What is the SMILES notation for acetic acid;1,1,1-trichloro-3-phenylpropan-2-ol?
The canonical SMILES for acetic acid;1,1,1-trichloro-3-phenylpropan-2-ol is CC(=O)O.OC(Cc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of acetic acid;1,1,1-trichloro-3-phenylpropan-2-ol?
The InChIKey is UGYWGCQKFRKJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3O.C2H4O2/c10-9(11,12)8(13)6-7-4-2-1-3-5-7;1-2(3)4/h1-5,8,13H,6H2;1H3,(H,3,4).
What are the key properties of acetic acid;1,1,1-trichloro-3-phenylpropan-2-ol?
acetic acid;1,1,1-trichloro-3-phenylpropan-2-ol has a molecular weight of 299.58 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,1,1-trichloro-3-phenylpropan-2-ol is sourced from PubChem (CID 174431181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).