[3-[3-benzyl-8-(trifluoromethyl)quinolin-2-yl]phenyl]methanol

C24H18F3NO — CID 90873041

IUPAC[3-[3-benzyl-8-(trifluoromethyl)quinolin-2-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc3c(C(F)(F)F)cccc3cc2Cc2ccccc2)c1
InChIInChI=1S/C24H18F3NO/c25-24(26,27)21-11-5-10-19-14-20(12-16-6-2-1-3-7-16)22(28-23(19)21)18-9-4-8-17(13-18)15-29/h1-11,13-14,29H,12,15H2
InChIKeyWITANUSRUAHKEX-UHFFFAOYSA-N
MW393.41 g/mol
LogP6.00
Rot. Bonds4

About [3-[3-benzyl-8-(trifluoromethyl)quinolin-2-yl]phenyl]methanol

[3-[3-benzyl-8-(trifluoromethyl)quinolin-2-yl]phenyl]methanol (PubChem CID 90873041) has the molecular formula C24H18F3NO and a molecular weight of 393.41 g/mol. Its IUPAC name is [3-[3-benzyl-8-(trifluoromethyl)quinolin-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[3-benzyl-8-(trifluoromethyl)quinolin-2-yl]phenyl]methanol
PubChem CID90873041
Molecular FormulaC24H18F3NO
Molecular Weight393.41 g/mol
Exact Mass393.13
IUPAC Name[3-[3-benzyl-8-(trifluoromethyl)quinolin-2-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc3c(C(F)(F)F)cccc3cc2Cc2ccccc2)c1
InChIInChI=1S/C24H18F3NO/c25-24(26,27)21-11-5-10-19-14-20(12-16-6-2-1-3-7-16)22(28-23(19)21)18-9-4-8-17(13-18)15-29/h1-11,13-14,29H,12,15H2
InChIKeyWITANUSRUAHKEX-UHFFFAOYSA-N
XLogP6.00
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.41
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[3-benzyl-8-(trifluoromethyl)quinolin-2-yl]phenyl]methanol?
The IUPAC name of [3-[3-benzyl-8-(trifluoromethyl)quinolin-2-yl]phenyl]methanol (CID 90873041) is [3-[3-benzyl-8-(trifluoromethyl)quinolin-2-yl]phenyl]methanol.
What is the SMILES notation for [3-[3-benzyl-8-(trifluoromethyl)quinolin-2-yl]phenyl]methanol?
The canonical SMILES for [3-[3-benzyl-8-(trifluoromethyl)quinolin-2-yl]phenyl]methanol is OCc1cccc(-c2nc3c(C(F)(F)F)cccc3cc2Cc2ccccc2)c1.
What is the InChIKey of [3-[3-benzyl-8-(trifluoromethyl)quinolin-2-yl]phenyl]methanol?
The InChIKey is WITANUSRUAHKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO/c25-24(26,27)21-11-5-10-19-14-20(12-16-6-2-1-3-7-16)22(28-23(19)21)18-9-4-8-17(13-18)15-29/h1-11,13-14,29H,12,15H2.
What are the key properties of [3-[3-benzyl-8-(trifluoromethyl)quinolin-2-yl]phenyl]methanol?
[3-[3-benzyl-8-(trifluoromethyl)quinolin-2-yl]phenyl]methanol has a molecular weight of 393.41 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-benzyl-8-(trifluoromethyl)quinolin-2-yl]phenyl]methanol is sourced from PubChem (CID 90873041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).