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

C34H21Cl3F6N2O — CID 159252397

IUPAC8-chloro-3-(chloromethyl)-2-[2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol
SMILESFC(F)(F)c1ccccc1-c1nc2c(Cl)cccc2cc1CCl.OCc1cc2cccc(Cl)c2nc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C17H10Cl2F3N.C17H11ClF3NO/c18-9-11-8-10-4-3-7-14(19)16(10)23-15(11)12-5-1-2-6-13(12)17(20,21)22;18-14-7-3-4-10-8-11(9-23)15(22-16(10)14)12-5-1-2-6-13(12)17(19,20)21/h1-8H,9H2;1-8,23H,9H2
InChIKeyKVLRWTSAXAWIKH-UHFFFAOYSA-N
MW693.90 g/mol
LogP11.38
Rot. Bonds4

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

8-chloro-3-(chloromethyl)-2-[2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol (PubChem CID 159252397) has the molecular formula C34H21Cl3F6N2O and a molecular weight of 693.90 g/mol. Its IUPAC name is 8-chloro-3-(chloromethyl)-2-[2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol.

Molecular Properties

Compound Name8-chloro-3-(chloromethyl)-2-[2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol
PubChem CID159252397
Molecular FormulaC34H21Cl3F6N2O
Molecular Weight693.90 g/mol
Exact Mass692.06
IUPAC Name8-chloro-3-(chloromethyl)-2-[2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol
SMILESFC(F)(F)c1ccccc1-c1nc2c(Cl)cccc2cc1CCl.OCc1cc2cccc(Cl)c2nc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C17H10Cl2F3N.C17H11ClF3NO/c18-9-11-8-10-4-3-7-14(19)16(10)23-15(11)12-5-1-2-6-13(12)17(20,21)22;18-14-7-3-4-10-8-11(9-23)15(22-16(10)14)12-5-1-2-6-13(12)17(19,20)21/h1-8H,9H2;1-8,23H,9H2
InChIKeyKVLRWTSAXAWIKH-UHFFFAOYSA-N
XLogP11.38
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.90
LogP ≤ 511.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(chloromethyl)-2-[2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol?
The IUPAC name of 8-chloro-3-(chloromethyl)-2-[2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol (CID 159252397) is 8-chloro-3-(chloromethyl)-2-[2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol.
What is the SMILES notation for 8-chloro-3-(chloromethyl)-2-[2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol?
The canonical SMILES for 8-chloro-3-(chloromethyl)-2-[2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol is FC(F)(F)c1ccccc1-c1nc2c(Cl)cccc2cc1CCl.OCc1cc2cccc(Cl)c2nc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 8-chloro-3-(chloromethyl)-2-[2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol?
The InChIKey is KVLRWTSAXAWIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3N.C17H11ClF3NO/c18-9-11-8-10-4-3-7-14(19)16(10)23-15(11)12-5-1-2-6-13(12)17(20,21)22;18-14-7-3-4-10-8-11(9-23)15(22-16(10)14)12-5-1-2-6-13(12)17(19,20)21/h1-8H,9H2;1-8,23H,9H2.
What are the key properties of 8-chloro-3-(chloromethyl)-2-[2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol?
8-chloro-3-(chloromethyl)-2-[2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol has a molecular weight of 693.90 g/mol, XLogP of 11.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(chloromethyl)-2-[2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol is sourced from PubChem (CID 159252397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).