[2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(cyclopropylamino)ethylamino]methanol

C17H17F6N3O — CID 71592319

IUPAC[2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(cyclopropylamino)ethylamino]methanol
SMILESOC(NCCNC1CC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H17F6N3O/c18-16(19,20)12-3-1-2-10-11(8-13(17(21,22)23)26-14(10)12)15(27)25-7-6-24-9-4-5-9/h1-3,8-9,15,24-25,27H,4-7H2
InChIKeyKCGDGTQWNGIACP-UHFFFAOYSA-N
MW393.33 g/mol
LogP3.60
Rot. Bonds6

About [2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(cyclopropylamino)ethylamino]methanol

[2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(cyclopropylamino)ethylamino]methanol (PubChem CID 71592319) has the molecular formula C17H17F6N3O and a molecular weight of 393.33 g/mol. Its IUPAC name is [2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(cyclopropylamino)ethylamino]methanol.

Molecular Properties

Compound Name[2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(cyclopropylamino)ethylamino]methanol
PubChem CID71592319
Molecular FormulaC17H17F6N3O
Molecular Weight393.33 g/mol
Exact Mass393.13
IUPAC Name[2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(cyclopropylamino)ethylamino]methanol
SMILESOC(NCCNC1CC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H17F6N3O/c18-16(19,20)12-3-1-2-10-11(8-13(17(21,22)23)26-14(10)12)15(27)25-7-6-24-9-4-5-9/h1-3,8-9,15,24-25,27H,4-7H2
InChIKeyKCGDGTQWNGIACP-UHFFFAOYSA-N
XLogP3.60
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-(cyclopentylamino)propan-2-ylamino]methanol
CID 71592220
[2,8-bis(trifluoromethyl)quinolin-4-yl]-cyclopentylmethanol
CID 59451320
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(cyclopentylamino)propan-2-ylamino]ethanol
CID 54577876
3-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]amino]ethyl-(2-oxopyrrolidin-3-yl)amino]pyrrolidin-2-one
CID 71592221
(1R)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
CID 125493987
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol
CID 23004032
(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-pyrrolidin-2-yl]methanol
CID 59084682
(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(1R,2E)-2-hydroxyiminocyclopentyl]methanol
CID 44519169
2-(3-aminopropylamino)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
CID 155554789
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(but-3-ynylamino)ethanol
CID 155566747
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-(dimethylamino)ethylamino]ethanol
CID 54578090
(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-1-ium-2-yl]methanol
CID 24848226

Frequently Asked Questions

What is the IUPAC name of [2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(cyclopropylamino)ethylamino]methanol?
The IUPAC name of [2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(cyclopropylamino)ethylamino]methanol (CID 71592319) is [2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(cyclopropylamino)ethylamino]methanol.
What is the SMILES notation for [2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(cyclopropylamino)ethylamino]methanol?
The canonical SMILES for [2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(cyclopropylamino)ethylamino]methanol is OC(NCCNC1CC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of [2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(cyclopropylamino)ethylamino]methanol?
The InChIKey is KCGDGTQWNGIACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6N3O/c18-16(19,20)12-3-1-2-10-11(8-13(17(21,22)23)26-14(10)12)15(27)25-7-6-24-9-4-5-9/h1-3,8-9,15,24-25,27H,4-7H2.
What are the key properties of [2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(cyclopropylamino)ethylamino]methanol?
[2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(cyclopropylamino)ethylamino]methanol has a molecular weight of 393.33 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(cyclopropylamino)ethylamino]methanol is sourced from PubChem (CID 71592319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).