2-(dibutylamino)-1-[6,8-dichloro-2-[3-(1,1-difluoroethyl)phenoxy]quinolin-4-yl]ethanol

C27H32Cl2F2N2O2 — CID 90669206

IUPAC2-(dibutylamino)-1-[6,8-dichloro-2-[3-(1,1-difluoroethyl)phenoxy]quinolin-4-yl]ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(Oc2cccc(C(C)(F)F)c2)nc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C27H32Cl2F2N2O2/c1-4-6-11-33(12-7-5-2)17-24(34)21-16-25(32-26-22(21)14-19(28)15-23(26)29)35-20-10-8-9-18(13-20)27(3,30)31/h8-10,13-16,24,34H,4-7,11-12,17H2,1-3H3
InChIKeyJQIHHKWTUNXMDM-UHFFFAOYSA-N
MW525.47 g/mol
LogP8.38
Rot. Bonds12

About 2-(dibutylamino)-1-[6,8-dichloro-2-[3-(1,1-difluoroethyl)phenoxy]quinolin-4-yl]ethanol

2-(dibutylamino)-1-[6,8-dichloro-2-[3-(1,1-difluoroethyl)phenoxy]quinolin-4-yl]ethanol (PubChem CID 90669206) has the molecular formula C27H32Cl2F2N2O2 and a molecular weight of 525.47 g/mol. Its IUPAC name is 2-(dibutylamino)-1-[6,8-dichloro-2-[3-(1,1-difluoroethyl)phenoxy]quinolin-4-yl]ethanol.

Molecular Properties

Compound Name2-(dibutylamino)-1-[6,8-dichloro-2-[3-(1,1-difluoroethyl)phenoxy]quinolin-4-yl]ethanol
PubChem CID90669206
Molecular FormulaC27H32Cl2F2N2O2
Molecular Weight525.47 g/mol
Exact Mass524.18
IUPAC Name2-(dibutylamino)-1-[6,8-dichloro-2-[3-(1,1-difluoroethyl)phenoxy]quinolin-4-yl]ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(Oc2cccc(C(C)(F)F)c2)nc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C27H32Cl2F2N2O2/c1-4-6-11-33(12-7-5-2)17-24(34)21-16-25(32-26-22(21)14-19(28)15-23(26)29)35-20-10-8-9-18(13-20)27(3,30)31/h8-10,13-16,24,34H,4-7,11-12,17H2,1-3H3
InChIKeyJQIHHKWTUNXMDM-UHFFFAOYSA-N
XLogP8.38
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(dibutylamino)-1-[6,8-dichloro-2-[3-(1,1-difluoroethyl)phenoxy]quinolin-4-yl]ethanol with MolForge

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Related Compounds

1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol
CID 90668912
2-(dibutylamino)-1-(6,8-dichloroquinolin-3-yl)ethanol
CID 90669705
2-[butyl(ethyl)amino]-1-(2,4-dichlorophenyl)ethanol
CID 82215902
6-(3-chlorophenoxy)-N-ethyl-4-(trifluoromethyl)pyridin-2-amine
CID 102719846
1-(2-tert-butyl-6-methylquinolin-4-yl)-2-(dibutylamino)ethanol
CID 90669208
1-[6-chloro-3-(3,4-dichlorophenyl)-7-methoxynaphthalen-1-yl]-2-(dibutylamino)ethanol
CID 90669411
2-(dibutylamino)-1-[8-(trifluoromethyl)benzo[g][1]benzothiol-5-yl]ethanol
CID 90669397
2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol
CID 90668919
(1R)-1-[7-chloro-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dioctylamino)ethanol
CID 98128320
1-(4,7-dichloroquinolin-3-yl)-2-(dihexylamino)ethanol
CID 90669659
1-[6-chloro-7-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dihexylamino)ethanol
CID 90669178
1-(5-chloro-4-methylquinolin-8-yl)-2-(dibutylamino)ethanol
CID 90669711

Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)-1-[6,8-dichloro-2-[3-(1,1-difluoroethyl)phenoxy]quinolin-4-yl]ethanol?
The IUPAC name of 2-(dibutylamino)-1-[6,8-dichloro-2-[3-(1,1-difluoroethyl)phenoxy]quinolin-4-yl]ethanol (CID 90669206) is 2-(dibutylamino)-1-[6,8-dichloro-2-[3-(1,1-difluoroethyl)phenoxy]quinolin-4-yl]ethanol.
What is the SMILES notation for 2-(dibutylamino)-1-[6,8-dichloro-2-[3-(1,1-difluoroethyl)phenoxy]quinolin-4-yl]ethanol?
The canonical SMILES for 2-(dibutylamino)-1-[6,8-dichloro-2-[3-(1,1-difluoroethyl)phenoxy]quinolin-4-yl]ethanol is CCCCN(CCCC)CC(O)c1cc(Oc2cccc(C(C)(F)F)c2)nc2c(Cl)cc(Cl)cc12.
What is the InChIKey of 2-(dibutylamino)-1-[6,8-dichloro-2-[3-(1,1-difluoroethyl)phenoxy]quinolin-4-yl]ethanol?
The InChIKey is JQIHHKWTUNXMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2F2N2O2/c1-4-6-11-33(12-7-5-2)17-24(34)21-16-25(32-26-22(21)14-19(28)15-23(26)29)35-20-10-8-9-18(13-20)27(3,30)31/h8-10,13-16,24,34H,4-7,11-12,17H2,1-3H3.
What are the key properties of 2-(dibutylamino)-1-[6,8-dichloro-2-[3-(1,1-difluoroethyl)phenoxy]quinolin-4-yl]ethanol?
2-(dibutylamino)-1-[6,8-dichloro-2-[3-(1,1-difluoroethyl)phenoxy]quinolin-4-yl]ethanol has a molecular weight of 525.47 g/mol, XLogP of 8.38, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)-1-[6,8-dichloro-2-[3-(1,1-difluoroethyl)phenoxy]quinolin-4-yl]ethanol is sourced from PubChem (CID 90669206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).