8-chloro-3-(chloromethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol

C34H19Cl3F8N2O — CID 157356118

IUPAC8-chloro-3-(chloromethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol
SMILESFc1ccc(C(F)(F)F)c(-c2nc3c(Cl)cccc3cc2CCl)c1.OCc1cc2cccc(Cl)c2nc1-c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C17H9Cl2F4N.C17H10ClF4NO/c18-8-10-6-9-2-1-3-14(19)16(9)24-15(10)12-7-11(20)4-5-13(12)17(21,22)23;18-14-3-1-2-9-6-10(8-24)15(23-16(9)14)12-7-11(19)4-5-13(12)17(20,21)22/h1-7H,8H2;1-7,24H,8H2
InChIKeyBICGPFUHBAPBIQ-UHFFFAOYSA-N
MW729.88 g/mol
LogP11.66
Rot. Bonds4

About 8-chloro-3-(chloromethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol

8-chloro-3-(chloromethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol (PubChem CID 157356118) has the molecular formula C34H19Cl3F8N2O and a molecular weight of 729.88 g/mol. Its IUPAC name is 8-chloro-3-(chloromethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol.

Molecular Properties

Compound Name8-chloro-3-(chloromethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol
PubChem CID157356118
Molecular FormulaC34H19Cl3F8N2O
Molecular Weight729.88 g/mol
Exact Mass728.04
IUPAC Name8-chloro-3-(chloromethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol
SMILESFc1ccc(C(F)(F)F)c(-c2nc3c(Cl)cccc3cc2CCl)c1.OCc1cc2cccc(Cl)c2nc1-c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C17H9Cl2F4N.C17H10ClF4NO/c18-8-10-6-9-2-1-3-14(19)16(9)24-15(10)12-7-11(20)4-5-13(12)17(21,22)23;18-14-3-1-2-9-6-10(8-24)15(23-16(9)14)12-7-11(19)4-5-13(12)17(20,21)22/h1-7H,8H2;1-7,24H,8H2
InChIKeyBICGPFUHBAPBIQ-UHFFFAOYSA-N
XLogP11.66
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.88
LogP ≤ 511.66
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-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol?
The IUPAC name of 8-chloro-3-(chloromethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol (CID 157356118) is 8-chloro-3-(chloromethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol.
What is the SMILES notation for 8-chloro-3-(chloromethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol?
The canonical SMILES for 8-chloro-3-(chloromethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol is Fc1ccc(C(F)(F)F)c(-c2nc3c(Cl)cccc3cc2CCl)c1.OCc1cc2cccc(Cl)c2nc1-c1cc(F)ccc1C(F)(F)F.
What is the InChIKey of 8-chloro-3-(chloromethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol?
The InChIKey is BICGPFUHBAPBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2F4N.C17H10ClF4NO/c18-8-10-6-9-2-1-3-14(19)16(9)24-15(10)12-7-11(20)4-5-13(12)17(21,22)23;18-14-3-1-2-9-6-10(8-24)15(23-16(9)14)12-7-11(19)4-5-13(12)17(20,21)22/h1-7H,8H2;1-7,24H,8H2.
What are the key properties of 8-chloro-3-(chloromethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol?
8-chloro-3-(chloromethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol has a molecular weight of 729.88 g/mol, XLogP of 11.66, 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-[5-fluoro-2-(trifluoromethyl)phenyl]quinoline;[8-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]quinolin-3-yl]methanol is sourced from PubChem (CID 157356118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).