1,1,1-trifluoro-4-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]-2-methylbutan-2-ol

C22H22F3NO3 — CID 154645753

IUPAC1,1,1-trifluoro-4-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]-2-methylbutan-2-ol
SMILESCOc1cc(CCC(C)(O)C(F)(F)F)ccc1OCc1ccc2ccccc2n1
InChIInChI=1S/C22H22F3NO3/c1-21(27,22(23,24)25)12-11-15-7-10-19(20(13-15)28-2)29-14-17-9-8-16-5-3-4-6-18(16)26-17/h3-10,13,27H,11-12,14H2,1-2H3
InChIKeyLAGBQEAUHWVHHC-UHFFFAOYSA-N
MW405.42 g/mol
LogP5.07
Rot. Bonds7

About 1,1,1-trifluoro-4-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]-2-methylbutan-2-ol

1,1,1-trifluoro-4-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]-2-methylbutan-2-ol (PubChem CID 154645753) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]-2-methylbutan-2-ol
PubChem CID154645753
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name1,1,1-trifluoro-4-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]-2-methylbutan-2-ol
SMILESCOc1cc(CCC(C)(O)C(F)(F)F)ccc1OCc1ccc2ccccc2n1
InChIInChI=1S/C22H22F3NO3/c1-21(27,22(23,24)25)12-11-15-7-10-19(20(13-15)28-2)29-14-17-9-8-16-5-3-4-6-18(16)26-17/h3-10,13,27H,11-12,14H2,1-2H3
InChIKeyLAGBQEAUHWVHHC-UHFFFAOYSA-N
XLogP5.07
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1,1-trifluoro-4-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]-2-methylbutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]-2-methylbutan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]-2-methylbutan-2-ol (CID 154645753) is 1,1,1-trifluoro-4-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]-2-methylbutan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]-2-methylbutan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]-2-methylbutan-2-ol is COc1cc(CCC(C)(O)C(F)(F)F)ccc1OCc1ccc2ccccc2n1.
What is the InChIKey of 1,1,1-trifluoro-4-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]-2-methylbutan-2-ol?
The InChIKey is LAGBQEAUHWVHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-21(27,22(23,24)25)12-11-15-7-10-19(20(13-15)28-2)29-14-17-9-8-16-5-3-4-6-18(16)26-17/h3-10,13,27H,11-12,14H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-4-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]-2-methylbutan-2-ol?
1,1,1-trifluoro-4-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]-2-methylbutan-2-ol has a molecular weight of 405.42 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[3-methoxy-4-(quinolin-2-ylmethoxy)phenyl]-2-methylbutan-2-ol is sourced from PubChem (CID 154645753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).