1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pentan-2-ol

C23H21F6NO — CID 22398523

IUPAC1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pentan-2-ol
SMILESCC(C)(CC(O)(Cc1ccnc2ccccc12)C(F)(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F6NO/c1-20(2,16-6-5-7-17(12-16)22(24,25)26)14-21(31,23(27,28)29)13-15-10-11-30-19-9-4-3-8-18(15)19/h3-12,31H,13-14H2,1-2H3
InChIKeyRGEBCARNFMSLJW-UHFFFAOYSA-N
MW441.42 g/mol
LogP6.46
Rot. Bonds5

About 1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pentan-2-ol

1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pentan-2-ol (PubChem CID 22398523) has the molecular formula C23H21F6NO and a molecular weight of 441.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pentan-2-ol
PubChem CID22398523
Molecular FormulaC23H21F6NO
Molecular Weight441.42 g/mol
Exact Mass441.15
IUPAC Name1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pentan-2-ol
SMILESCC(C)(CC(O)(Cc1ccnc2ccccc12)C(F)(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F6NO/c1-20(2,16-6-5-7-17(12-16)22(24,25)26)14-21(31,23(27,28)29)13-15-10-11-30-19-9-4-3-8-18(15)19/h3-12,31H,13-14H2,1-2H3
InChIKeyRGEBCARNFMSLJW-UHFFFAOYSA-N
XLogP6.46
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.42
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pentan-2-ol (CID 22398523) is 1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pentan-2-ol is CC(C)(CC(O)(Cc1ccnc2ccccc12)C(F)(F)F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pentan-2-ol?
The InChIKey is RGEBCARNFMSLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6NO/c1-20(2,16-6-5-7-17(12-16)22(24,25)26)14-21(31,23(27,28)29)13-15-10-11-30-19-9-4-3-8-18(15)19/h3-12,31H,13-14H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pentan-2-ol?
1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pentan-2-ol has a molecular weight of 441.42 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pentan-2-ol is sourced from PubChem (CID 22398523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).