4,4,4-trifluoro-3-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]butan-2-ol

C21H20F3NO3 — CID 154645730

IUPAC4,4,4-trifluoro-3-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]butan-2-ol
SMILESCOc1cc(C(C(C)O)C(F)(F)F)ccc1OCc1ccc2ccccc2n1
InChIInChI=1S/C21H20F3NO3/c1-13(26)20(21(22,23)24)15-8-10-18(19(11-15)27-2)28-12-16-9-7-14-5-3-4-6-17(14)25-16/h3-11,13,20,26H,12H2,1-2H3
InChIKeyCWLVFBREKYRYCI-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.85
Rot. Bonds6

About 4,4,4-trifluoro-3-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]butan-2-ol

4,4,4-trifluoro-3-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]butan-2-ol (PubChem CID 154645730) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]butan-2-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]butan-2-ol
PubChem CID154645730
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name4,4,4-trifluoro-3-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]butan-2-ol
SMILESCOc1cc(C(C(C)O)C(F)(F)F)ccc1OCc1ccc2ccccc2n1
InChIInChI=1S/C21H20F3NO3/c1-13(26)20(21(22,23)24)15-8-10-18(19(11-15)27-2)28-12-16-9-7-14-5-3-4-6-17(14)25-16/h3-11,13,20,26H,12H2,1-2H3
InChIKeyCWLVFBREKYRYCI-UHFFFAOYSA-N
XLogP4.85
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]butan-2-ol?
The IUPAC name of 4,4,4-trifluoro-3-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]butan-2-ol (CID 154645730) is 4,4,4-trifluoro-3-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]butan-2-ol.
What is the SMILES notation for 4,4,4-trifluoro-3-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]butan-2-ol?
The canonical SMILES for 4,4,4-trifluoro-3-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]butan-2-ol is COc1cc(C(C(C)O)C(F)(F)F)ccc1OCc1ccc2ccccc2n1.
What is the InChIKey of 4,4,4-trifluoro-3-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]butan-2-ol?
The InChIKey is CWLVFBREKYRYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3/c1-13(26)20(21(22,23)24)15-8-10-18(19(11-15)27-2)28-12-16-9-7-14-5-3-4-6-17(14)25-16/h3-11,13,20,26H,12H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]butan-2-ol?
4,4,4-trifluoro-3-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]butan-2-ol has a molecular weight of 391.39 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]butan-2-ol is sourced from PubChem (CID 154645730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).