3-(chloromethyl)-8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline;8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol

C54H39ClF9N3O2 — CID 161231996

IUPAC3-(chloromethyl)-8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline;8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol
SMILESCc1cccc2cc(C=O)c(-c3ccccc3C(F)(F)F)nc12.Cc1cccc2cc(CCl)c(-c3ccccc3C(F)(F)F)nc12.Cc1cccc2cc(CO)c(-c3ccccc3C(F)(F)F)nc12
InChIInChI=1S/C18H13ClF3N.C18H14F3NO.C18H12F3NO/c1-11-5-4-6-12-9-13(10-19)17(23-16(11)12)14-7-2-3-8-15(14)18(20,21)22;2*1-11-5-4-6-12-9-13(10-23)17(22-16(11)12)14-7-2-3-8-15(14)18(19,20)21/h2-9H,10H2,1H3;2-9,23H,10H2,1H3;2-10H,1H3
InChIKeyUYWIMJJHYUHMRD-UHFFFAOYSA-N
MW968.36 g/mol
LogP15.73
Rot. Bonds6

About 3-(chloromethyl)-8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline;8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol

3-(chloromethyl)-8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline;8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol (PubChem CID 161231996) has the molecular formula C54H39ClF9N3O2 and a molecular weight of 968.36 g/mol. Its IUPAC name is 3-(chloromethyl)-8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline;8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol.

Molecular Properties

Compound Name3-(chloromethyl)-8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline;8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol
PubChem CID161231996
Molecular FormulaC54H39ClF9N3O2
Molecular Weight968.36 g/mol
Exact Mass967.26
IUPAC Name3-(chloromethyl)-8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline;8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol
SMILESCc1cccc2cc(C=O)c(-c3ccccc3C(F)(F)F)nc12.Cc1cccc2cc(CCl)c(-c3ccccc3C(F)(F)F)nc12.Cc1cccc2cc(CO)c(-c3ccccc3C(F)(F)F)nc12
InChIInChI=1S/C18H13ClF3N.C18H14F3NO.C18H12F3NO/c1-11-5-4-6-12-9-13(10-19)17(23-16(11)12)14-7-2-3-8-15(14)18(20,21)22;2*1-11-5-4-6-12-9-13(10-23)17(22-16(11)12)14-7-2-3-8-15(14)18(19,20)21/h2-9H,10H2,1H3;2-9,23H,10H2,1H3;2-10H,1H3
InChIKeyUYWIMJJHYUHMRD-UHFFFAOYSA-N
XLogP15.73
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.36
LogP ≤ 515.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline;8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol?
The IUPAC name of 3-(chloromethyl)-8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline;8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol (CID 161231996) is 3-(chloromethyl)-8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline;8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol.
What is the SMILES notation for 3-(chloromethyl)-8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline;8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol?
The canonical SMILES for 3-(chloromethyl)-8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline;8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol is Cc1cccc2cc(C=O)c(-c3ccccc3C(F)(F)F)nc12.Cc1cccc2cc(CCl)c(-c3ccccc3C(F)(F)F)nc12.Cc1cccc2cc(CO)c(-c3ccccc3C(F)(F)F)nc12.
What is the InChIKey of 3-(chloromethyl)-8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline;8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol?
The InChIKey is UYWIMJJHYUHMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N.C18H14F3NO.C18H12F3NO/c1-11-5-4-6-12-9-13(10-19)17(23-16(11)12)14-7-2-3-8-15(14)18(20,21)22;2*1-11-5-4-6-12-9-13(10-23)17(22-16(11)12)14-7-2-3-8-15(14)18(19,20)21/h2-9H,10H2,1H3;2-9,23H,10H2,1H3;2-10H,1H3.
What are the key properties of 3-(chloromethyl)-8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline;8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol?
3-(chloromethyl)-8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline;8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol has a molecular weight of 968.36 g/mol, XLogP of 15.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline;8-methyl-2-[2-(trifluoromethyl)phenyl]quinoline-3-carbaldehyde;[8-methyl-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol is sourced from PubChem (CID 161231996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).