5-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]amino]ethyl]-2-methylphenol

C22H20F6N2O2 — CID 90734320

IUPAC5-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]amino]ethyl]-2-methylphenol
SMILESCc1ccc(CCNCC(O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)cc1O
InChIInChI=1S/C22H20F6N2O2/c1-12-5-6-13(9-17(12)31)7-8-29-11-18(32)15-10-19(22(26,27)28)30-20-14(15)3-2-4-16(20)21(23,24)25/h2-6,9-10,18,29,31-32H,7-8,11H2,1H3
InChIKeyVQWYPAKWCBDCHH-UHFFFAOYSA-N
MW458.40 g/mol
LogP5.15
Rot. Bonds6

About 5-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]amino]ethyl]-2-methylphenol

5-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]amino]ethyl]-2-methylphenol (PubChem CID 90734320) has the molecular formula C22H20F6N2O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is 5-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]amino]ethyl]-2-methylphenol.

Molecular Properties

Compound Name5-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]amino]ethyl]-2-methylphenol
PubChem CID90734320
Molecular FormulaC22H20F6N2O2
Molecular Weight458.40 g/mol
Exact Mass458.14
IUPAC Name5-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]amino]ethyl]-2-methylphenol
SMILESCc1ccc(CCNCC(O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)cc1O
InChIInChI=1S/C22H20F6N2O2/c1-12-5-6-13(9-17(12)31)7-8-29-11-18(32)15-10-19(22(26,27)28)30-20-14(15)3-2-4-16(20)21(23,24)25/h2-6,9-10,18,29,31-32H,7-8,11H2,1H3
InChIKeyVQWYPAKWCBDCHH-UHFFFAOYSA-N
XLogP5.15
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]amino]ethyl]-2-methylphenol?
The IUPAC name of 5-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]amino]ethyl]-2-methylphenol (CID 90734320) is 5-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]amino]ethyl]-2-methylphenol.
What is the SMILES notation for 5-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]amino]ethyl]-2-methylphenol?
The canonical SMILES for 5-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]amino]ethyl]-2-methylphenol is Cc1ccc(CCNCC(O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)cc1O.
What is the InChIKey of 5-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]amino]ethyl]-2-methylphenol?
The InChIKey is VQWYPAKWCBDCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N2O2/c1-12-5-6-13(9-17(12)31)7-8-29-11-18(32)15-10-19(22(26,27)28)30-20-14(15)3-2-4-16(20)21(23,24)25/h2-6,9-10,18,29,31-32H,7-8,11H2,1H3.
What are the key properties of 5-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]amino]ethyl]-2-methylphenol?
5-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]amino]ethyl]-2-methylphenol has a molecular weight of 458.40 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]amino]ethyl]-2-methylphenol is sourced from PubChem (CID 90734320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).