2-[(5-chloro-2-iodophenyl)methylamino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol

C20H17ClF3IN2O — CID 70822617

IUPAC2-[(5-chloro-2-iodophenyl)methylamino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol
SMILESCc1cccc2c(C(O)CNCc3cc(Cl)ccc3I)cc(C(F)(F)F)nc12
InChIInChI=1S/C20H17ClF3IN2O/c1-11-3-2-4-14-15(8-18(20(22,23)24)27-19(11)14)17(28)10-26-9-12-7-13(21)5-6-16(12)25/h2-8,17,26,28H,9-10H2,1H3
InChIKeyRETIUSKWRNULCP-UHFFFAOYSA-N
MW520.72 g/mol
LogP5.64
Rot. Bonds5

About 2-[(5-chloro-2-iodophenyl)methylamino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol

2-[(5-chloro-2-iodophenyl)methylamino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol (PubChem CID 70822617) has the molecular formula C20H17ClF3IN2O and a molecular weight of 520.72 g/mol. Its IUPAC name is 2-[(5-chloro-2-iodophenyl)methylamino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol.

Molecular Properties

Compound Name2-[(5-chloro-2-iodophenyl)methylamino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol
PubChem CID70822617
Molecular FormulaC20H17ClF3IN2O
Molecular Weight520.72 g/mol
Exact Mass520.00
IUPAC Name2-[(5-chloro-2-iodophenyl)methylamino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol
SMILESCc1cccc2c(C(O)CNCc3cc(Cl)ccc3I)cc(C(F)(F)F)nc12
InChIInChI=1S/C20H17ClF3IN2O/c1-11-3-2-4-14-15(8-18(20(22,23)24)27-19(11)14)17(28)10-26-9-12-7-13(21)5-6-16(12)25/h2-8,17,26,28H,9-10H2,1H3
InChIKeyRETIUSKWRNULCP-UHFFFAOYSA-N
XLogP5.64
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-iodophenyl)methylamino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol?
The IUPAC name of 2-[(5-chloro-2-iodophenyl)methylamino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol (CID 70822617) is 2-[(5-chloro-2-iodophenyl)methylamino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol.
What is the SMILES notation for 2-[(5-chloro-2-iodophenyl)methylamino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol?
The canonical SMILES for 2-[(5-chloro-2-iodophenyl)methylamino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol is Cc1cccc2c(C(O)CNCc3cc(Cl)ccc3I)cc(C(F)(F)F)nc12.
What is the InChIKey of 2-[(5-chloro-2-iodophenyl)methylamino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol?
The InChIKey is RETIUSKWRNULCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3IN2O/c1-11-3-2-4-14-15(8-18(20(22,23)24)27-19(11)14)17(28)10-26-9-12-7-13(21)5-6-16(12)25/h2-8,17,26,28H,9-10H2,1H3.
What are the key properties of 2-[(5-chloro-2-iodophenyl)methylamino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol?
2-[(5-chloro-2-iodophenyl)methylamino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol has a molecular weight of 520.72 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-iodophenyl)methylamino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol is sourced from PubChem (CID 70822617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).