1-[8-chloro-2-[difluoro(phenyl)methyl]quinolin-4-yl]-2-(dibutylamino)ethanol

C26H31ClF2N2O — CID 90669215

IUPAC1-[8-chloro-2-[difluoro(phenyl)methyl]quinolin-4-yl]-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(C(F)(F)c2ccccc2)nc2c(Cl)cccc12
InChIInChI=1S/C26H31ClF2N2O/c1-3-5-15-31(16-6-4-2)18-23(32)21-17-24(26(28,29)19-11-8-7-9-12-19)30-25-20(21)13-10-14-22(25)27/h7-14,17,23,32H,3-6,15-16,18H2,1-2H3
InChIKeyQLFMRCHBFUIVMQ-UHFFFAOYSA-N
MW461.00 g/mol
LogP6.96
Rot. Bonds11

About 1-[8-chloro-2-[difluoro(phenyl)methyl]quinolin-4-yl]-2-(dibutylamino)ethanol

1-[8-chloro-2-[difluoro(phenyl)methyl]quinolin-4-yl]-2-(dibutylamino)ethanol (PubChem CID 90669215) has the molecular formula C26H31ClF2N2O and a molecular weight of 461.00 g/mol. Its IUPAC name is 1-[8-chloro-2-[difluoro(phenyl)methyl]quinolin-4-yl]-2-(dibutylamino)ethanol.

Molecular Properties

Compound Name1-[8-chloro-2-[difluoro(phenyl)methyl]quinolin-4-yl]-2-(dibutylamino)ethanol
PubChem CID90669215
Molecular FormulaC26H31ClF2N2O
Molecular Weight461.00 g/mol
Exact Mass460.21
IUPAC Name1-[8-chloro-2-[difluoro(phenyl)methyl]quinolin-4-yl]-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(C(F)(F)c2ccccc2)nc2c(Cl)cccc12
InChIInChI=1S/C26H31ClF2N2O/c1-3-5-15-31(16-6-4-2)18-23(32)21-17-24(26(28,29)19-11-8-7-9-12-19)30-25-20(21)13-10-14-22(25)27/h7-14,17,23,32H,3-6,15-16,18H2,1-2H3
InChIKeyQLFMRCHBFUIVMQ-UHFFFAOYSA-N
XLogP6.96
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.00
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 224644
CID 224644
CID 31755
CID 31755
CID 3059439
CID 3059439
CID 18511481
CID 18511481
CID 4162665
CID 4162665
CID 24185504
CID 24185504
CID 24200355
CID 24200355
CID 432292
CID 432292
CID 3246043
CID 3246043
CID 46233016
CID 46233016
CID 91559335
CID 91559335
CID 252648
CID 252648

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-2-[difluoro(phenyl)methyl]quinolin-4-yl]-2-(dibutylamino)ethanol?
The IUPAC name of 1-[8-chloro-2-[difluoro(phenyl)methyl]quinolin-4-yl]-2-(dibutylamino)ethanol (CID 90669215) is 1-[8-chloro-2-[difluoro(phenyl)methyl]quinolin-4-yl]-2-(dibutylamino)ethanol.
What is the SMILES notation for 1-[8-chloro-2-[difluoro(phenyl)methyl]quinolin-4-yl]-2-(dibutylamino)ethanol?
The canonical SMILES for 1-[8-chloro-2-[difluoro(phenyl)methyl]quinolin-4-yl]-2-(dibutylamino)ethanol is CCCCN(CCCC)CC(O)c1cc(C(F)(F)c2ccccc2)nc2c(Cl)cccc12.
What is the InChIKey of 1-[8-chloro-2-[difluoro(phenyl)methyl]quinolin-4-yl]-2-(dibutylamino)ethanol?
The InChIKey is QLFMRCHBFUIVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF2N2O/c1-3-5-15-31(16-6-4-2)18-23(32)21-17-24(26(28,29)19-11-8-7-9-12-19)30-25-20(21)13-10-14-22(25)27/h7-14,17,23,32H,3-6,15-16,18H2,1-2H3.
What are the key properties of 1-[8-chloro-2-[difluoro(phenyl)methyl]quinolin-4-yl]-2-(dibutylamino)ethanol?
1-[8-chloro-2-[difluoro(phenyl)methyl]quinolin-4-yl]-2-(dibutylamino)ethanol has a molecular weight of 461.00 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-2-[difluoro(phenyl)methyl]quinolin-4-yl]-2-(dibutylamino)ethanol is sourced from PubChem (CID 90669215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).