dichloromethane;1-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone

C17H15Cl2F3O2 — CID 90933922

IUPACdichloromethane;1-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(O)c2ccc(C(F)(F)F)cc2)cc1.ClCCl
InChIInChI=1S/C16H13F3O2.CH2Cl2/c1-10(20)11-2-4-12(5-3-11)15(21)13-6-8-14(9-7-13)16(17,18)19;2-1-3/h2-9,15,21H,1H3;1H2
InChIKeyPUZDATSCMVXYHQ-UHFFFAOYSA-N
MW379.21 g/mol
LogP5.41
Rot. Bonds3

About dichloromethane;1-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone

dichloromethane;1-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone (PubChem CID 90933922) has the molecular formula C17H15Cl2F3O2 and a molecular weight of 379.21 g/mol. Its IUPAC name is dichloromethane;1-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone.

Molecular Properties

Compound Namedichloromethane;1-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone
PubChem CID90933922
Molecular FormulaC17H15Cl2F3O2
Molecular Weight379.21 g/mol
Exact Mass378.04
IUPAC Namedichloromethane;1-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(O)c2ccc(C(F)(F)F)cc2)cc1.ClCCl
InChIInChI=1S/C16H13F3O2.CH2Cl2/c1-10(20)11-2-4-12(5-3-11)15(21)13-6-8-14(9-7-13)16(17,18)19;2-1-3/h2-9,15,21H,1H3;1H2
InChIKeyPUZDATSCMVXYHQ-UHFFFAOYSA-N
XLogP5.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.21
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(S)-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 822066
1-[4-(1,1,2,2-tetrafluoroethyl)phenyl]ethanone
CID 84724573
(4R)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 11593826
(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 61100365
2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone
CID 102059263
[3,5-di(propan-2-yl)phenyl]-[4-(trifluoromethyl)phenyl]methanol
CID 123699279
1-[4-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)phenyl]ethanone
CID 156763482
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
1-[4-(dihydroxymethyl)phenyl]ethanone
CID 66714715
2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl chloride
CID 57421218
2-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090
3-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 63196921

Frequently Asked Questions

What is the IUPAC name of dichloromethane;1-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone?
The IUPAC name of dichloromethane;1-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone (CID 90933922) is dichloromethane;1-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone.
What is the SMILES notation for dichloromethane;1-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone?
The canonical SMILES for dichloromethane;1-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone is CC(=O)c1ccc(C(O)c2ccc(C(F)(F)F)cc2)cc1.ClCCl.
What is the InChIKey of dichloromethane;1-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone?
The InChIKey is PUZDATSCMVXYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2.CH2Cl2/c1-10(20)11-2-4-12(5-3-11)15(21)13-6-8-14(9-7-13)16(17,18)19;2-1-3/h2-9,15,21H,1H3;1H2.
What are the key properties of dichloromethane;1-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone?
dichloromethane;1-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone has a molecular weight of 379.21 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;1-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone is sourced from PubChem (CID 90933922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).