3-[4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-3-ol;2,2,2-trifluoroacetic acid

C19H17F6NO4 — CID 167949135

IUPAC3-[4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-3-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCc1cc(C(F)(F)F)ccc1-c1ccc(C2(O)CNC2)cc1
InChIInChI=1S/C17H16F3NO2.C2HF3O2/c18-17(19,20)14-5-6-15(12(7-14)8-22)11-1-3-13(4-2-11)16(23)9-21-10-16;3-2(4,5)1(6)7/h1-7,21-23H,8-10H2;(H,6,7)
InChIKeyFQSLQMBXUWQFAY-UHFFFAOYSA-N
MW437.34 g/mol
LogP3.29
Rot. Bonds3

About 3-[4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-3-ol;2,2,2-trifluoroacetic acid

3-[4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 167949135) has the molecular formula C19H17F6NO4 and a molecular weight of 437.34 g/mol. Its IUPAC name is 3-[4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-3-ol;2,2,2-trifluoroacetic acid
PubChem CID167949135
Molecular FormulaC19H17F6NO4
Molecular Weight437.34 g/mol
Exact Mass437.11
IUPAC Name3-[4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-3-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCc1cc(C(F)(F)F)ccc1-c1ccc(C2(O)CNC2)cc1
InChIInChI=1S/C17H16F3NO2.C2HF3O2/c18-17(19,20)14-5-6-15(12(7-14)8-22)11-1-3-13(4-2-11)16(23)9-21-10-16;3-2(4,5)1(6)7/h1-7,21-23H,8-10H2;(H,6,7)
InChIKeyFQSLQMBXUWQFAY-UHFFFAOYSA-N
XLogP3.29
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenylazetidin-3-ol;2,2,2-trifluoroacetic acid
CID 66988147
4-[4-(6-hydroxy-2-azaspiro[3.3]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585626
[2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methanol
CID 118807199
2-ethyl-1-phenyl-4-(trifluoromethyl)benzene
CID 19702469
2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 11630778
3-[2-methyl-4-(trifluoromethyl)phenyl]azetidin-3-ol
CID 103863134
2-(chloromethyl)-1-(4-fluorophenyl)-4-(trifluoromethyl)benzene
CID 46313326
[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methanol
CID 66837706
[2-(3-methoxyphenyl)-5-(trifluoromethyl)phenyl]methanol
CID 172649070
[2-[3-[(3R)-morpholin-3-yl]phenyl]-5-(trifluoromethyl)phenyl]methanol
CID 164636685
[2-(2-methylphenyl)-5-(trifluoromethyl)phenyl]methanol
CID 172649051
4-(hydroxymethyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 167962152

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-3-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-3-ol;2,2,2-trifluoroacetic acid (CID 167949135) is 3-[4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-3-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-3-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-3-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCc1cc(C(F)(F)F)ccc1-c1ccc(C2(O)CNC2)cc1.
What is the InChIKey of 3-[4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-3-ol;2,2,2-trifluoroacetic acid?
The InChIKey is FQSLQMBXUWQFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2.C2HF3O2/c18-17(19,20)14-5-6-15(12(7-14)8-22)11-1-3-13(4-2-11)16(23)9-21-10-16;3-2(4,5)1(6)7/h1-7,21-23H,8-10H2;(H,6,7).
What are the key properties of 3-[4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-3-ol;2,2,2-trifluoroacetic acid?
3-[4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 437.34 g/mol, XLogP of 3.29, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]phenyl]azetidin-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167949135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).