1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol

C20H25F6N3O — CID 54577873

IUPAC1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol
SMILESCC(CNC(C)(C)C)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C20H25F6N3O/c1-11(9-28-18(2,3)4)27-10-15(30)13-8-16(20(24,25)26)29-17-12(13)6-5-7-14(17)19(21,22)23/h5-8,11,15,27-28,30H,9-10H2,1-4H3
InChIKeyCSMDGUGEATZDRM-UHFFFAOYSA-N
MW437.43 g/mol
LogP4.67
Rot. Bonds6

About 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol (PubChem CID 54577873) has the molecular formula C20H25F6N3O and a molecular weight of 437.43 g/mol. Its IUPAC name is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol.

Molecular Properties

Compound Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol
PubChem CID54577873
Molecular FormulaC20H25F6N3O
Molecular Weight437.43 g/mol
Exact Mass437.19
IUPAC Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol
SMILESCC(CNC(C)(C)C)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C20H25F6N3O/c1-11(9-28-18(2,3)4)27-10-15(30)13-8-16(20(24,25)26)29-17-12(13)6-5-7-14(17)19(21,22)23/h5-8,11,15,27-28,30H,9-10H2,1-4H3
InChIKeyCSMDGUGEATZDRM-UHFFFAOYSA-N
XLogP4.67
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol?
The IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol (CID 54577873) is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol.
What is the SMILES notation for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol?
The canonical SMILES for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol is CC(CNC(C)(C)C)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol?
The InChIKey is CSMDGUGEATZDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F6N3O/c1-11(9-28-18(2,3)4)27-10-15(30)13-8-16(20(24,25)26)29-17-12(13)6-5-7-14(17)19(21,22)23/h5-8,11,15,27-28,30H,9-10H2,1-4H3.
What are the key properties of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol?
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol has a molecular weight of 437.43 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol is sourced from PubChem (CID 54577873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).