[6,7-dichloro-2-(trifluoromethyl)quinolin-4-yl]methanediol

C11H6Cl2F3NO2 — CID 123155988

IUPAC[6,7-dichloro-2-(trifluoromethyl)quinolin-4-yl]methanediol
SMILESOC(O)c1cc(C(F)(F)F)nc2cc(Cl)c(Cl)cc12
InChIInChI=1S/C11H6Cl2F3NO2/c12-6-1-4-5(10(18)19)2-9(11(14,15)16)17-8(4)3-7(6)13/h1-3,10,18-19H
InChIKeyHPIVMVZVDJQKFL-UHFFFAOYSA-N
MW312.07 g/mol
LogP3.54
Rot. Bonds1

About [6,7-dichloro-2-(trifluoromethyl)quinolin-4-yl]methanediol

[6,7-dichloro-2-(trifluoromethyl)quinolin-4-yl]methanediol (PubChem CID 123155988) has the molecular formula C11H6Cl2F3NO2 and a molecular weight of 312.07 g/mol. Its IUPAC name is [6,7-dichloro-2-(trifluoromethyl)quinolin-4-yl]methanediol.

Molecular Properties

Compound Name[6,7-dichloro-2-(trifluoromethyl)quinolin-4-yl]methanediol
PubChem CID123155988
Molecular FormulaC11H6Cl2F3NO2
Molecular Weight312.07 g/mol
Exact Mass310.97
IUPAC Name[6,7-dichloro-2-(trifluoromethyl)quinolin-4-yl]methanediol
SMILESOC(O)c1cc(C(F)(F)F)nc2cc(Cl)c(Cl)cc12
InChIInChI=1S/C11H6Cl2F3NO2/c12-6-1-4-5(10(18)19)2-9(11(14,15)16)17-8(4)3-7(6)13/h1-3,10,18-19H
InChIKeyHPIVMVZVDJQKFL-UHFFFAOYSA-N
XLogP3.54
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.07
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6,7-dichloro-2-(trifluoromethyl)quinolin-4-yl]methanediol?
The IUPAC name of [6,7-dichloro-2-(trifluoromethyl)quinolin-4-yl]methanediol (CID 123155988) is [6,7-dichloro-2-(trifluoromethyl)quinolin-4-yl]methanediol.
What is the SMILES notation for [6,7-dichloro-2-(trifluoromethyl)quinolin-4-yl]methanediol?
The canonical SMILES for [6,7-dichloro-2-(trifluoromethyl)quinolin-4-yl]methanediol is OC(O)c1cc(C(F)(F)F)nc2cc(Cl)c(Cl)cc12.
What is the InChIKey of [6,7-dichloro-2-(trifluoromethyl)quinolin-4-yl]methanediol?
The InChIKey is HPIVMVZVDJQKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2F3NO2/c12-6-1-4-5(10(18)19)2-9(11(14,15)16)17-8(4)3-7(6)13/h1-3,10,18-19H.
What are the key properties of [6,7-dichloro-2-(trifluoromethyl)quinolin-4-yl]methanediol?
[6,7-dichloro-2-(trifluoromethyl)quinolin-4-yl]methanediol has a molecular weight of 312.07 g/mol, XLogP of 3.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dichloro-2-(trifluoromethyl)quinolin-4-yl]methanediol is sourced from PubChem (CID 123155988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).