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

C48H29ClF18O7 — CID 160786953

IUPAC2-[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
SMILESO=C(Cl)C(Oc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1.O=C(O)C(Oc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1.O=CC(Oc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9ClF6O2.C16H10F6O3.C16H10F6O2/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;17-15(18,19)10-4-6-12(7-5-10)25-13(14(23)24)9-2-1-3-11(8-9)16(20,21)22;17-15(18,19)11-4-6-13(7-5-11)24-14(9-23)10-2-1-3-12(8-10)16(20,21)22/h1-8,13H;1-8,13H,(H,23,24);1-9,14H
InChIKeySBIHUQROVUEHGB-UHFFFAOYSA-N
MW1095.17 g/mol
LogP15.58
Rot. Bonds12

About 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

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 (PubChem CID 160786953) has the molecular formula C48H29ClF18O7 and a molecular weight of 1095.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID160786953
Molecular FormulaC48H29ClF18O7
Molecular Weight1095.17 g/mol
Exact Mass1094.13
IUPAC Name2-[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
SMILESO=C(Cl)C(Oc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1.O=C(O)C(Oc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1.O=CC(Oc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9ClF6O2.C16H10F6O3.C16H10F6O2/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;17-15(18,19)10-4-6-12(7-5-10)25-13(14(23)24)9-2-1-3-11(8-9)16(20,21)22;17-15(18,19)11-4-6-13(7-5-11)24-14(9-23)10-2-1-3-12(8-10)16(20,21)22/h1-8,13H;1-8,13H,(H,23,24);1-9,14H
InChIKeySBIHUQROVUEHGB-UHFFFAOYSA-N
XLogP15.58
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.17
LogP ≤ 515.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride
CID 59713024
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
(2R)-2-(4-fluorophenoxy)-2-phenylacetic acid
CID 42252726
2-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 134951743
2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 91671383
2-[3-(trifluoromethyl)phenoxy]propanamide
CID 57207149
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540680

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cl)C(Oc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1.O=C(O)C(Oc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1.O=CC(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]acetaldehyde;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride?
The InChIKey is SBIHUQROVUEHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF6O2.C16H10F6O3.C16H10F6O2/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;17-15(18,19)10-4-6-12(7-5-10)25-13(14(23)24)9-2-1-3-11(8-9)16(20,21)22;17-15(18,19)11-4-6-13(7-5-11)24-14(9-23)10-2-1-3-12(8-10)16(20,21)22/h1-8,13H;1-8,13H,(H,23,24);1-9,14H.
What are the key properties of 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?
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 has a molecular weight of 1095.17 g/mol, XLogP of 15.58, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160786953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).