2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride

C16H9ClF6O2 — CID 59713024

IUPAC2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride
SMILESO=C(Cl)C(Oc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9ClF6O2/c17-14(24)13(9-2-1-3-11(8-9)16(21,22)23)25-12-6-4-10(5-7-12)15(18,19)20/h1-8,13H
InChIKeyXJEVBVCNHRISEY-UHFFFAOYSA-N
MW382.69 g/mol
LogP5.61
Rot. Bonds4

About 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride

2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride (PubChem CID 59713024) has the molecular formula C16H9ClF6O2 and a molecular weight of 382.69 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride
PubChem CID59713024
Molecular FormulaC16H9ClF6O2
Molecular Weight382.69 g/mol
Exact Mass382.02
IUPAC Name2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride
SMILESO=C(Cl)C(Oc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9ClF6O2/c17-14(24)13(9-2-1-3-11(8-9)16(21,22)23)25-12-6-4-10(5-7-12)15(18,19)20/h1-8,13H
InChIKeyXJEVBVCNHRISEY-UHFFFAOYSA-N
XLogP5.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.69
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetaldehyde;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride
CID 160786953
CID 87618291
CID 87618291
2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl cyanide
CID 59713010
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 160891902
2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid
CID 22761075
2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540648
1-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 83225619
2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetate
CID 22761074
2-(4-chlorophenoxy)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 115766334
2-(4-iodophenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 70937420
[3-(trifluoromethoxy)phenoxy]-[3-(trifluoromethyl)phenyl]methanol
CID 173224458
[(3S)-3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate
CID 139975867

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride?
The IUPAC name of 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride (CID 59713024) is 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride?
The canonical SMILES for 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride is O=C(Cl)C(Oc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride?
The InChIKey is XJEVBVCNHRISEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF6O2/c17-14(24)13(9-2-1-3-11(8-9)16(21,22)23)25-12-6-4-10(5-7-12)15(18,19)20/h1-8,13H.
What are the key properties of 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride?
2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride has a molecular weight of 382.69 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride is sourced from PubChem (CID 59713024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).