2-[(2-chloroquinolin-4-yl)methyl]-3-(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)-1,1,1-trifluoropropan-2-ol

C25H25ClF3NO — CID 24749050

IUPAC2-[(2-chloroquinolin-4-yl)methyl]-3-(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)-1,1,1-trifluoropropan-2-ol
SMILESCCC1(CC(O)(Cc2cc(Cl)nc3ccccc23)C(F)(F)F)CCCc2ccccc21
InChIInChI=1S/C25H25ClF3NO/c1-2-23(13-7-9-17-8-3-5-11-20(17)23)16-24(31,25(27,28)29)15-18-14-22(26)30-21-12-6-4-10-19(18)21/h3-6,8,10-12,14,31H,2,7,9,13,15-16H2,1H3
InChIKeyHCXOEHYNUWUKAG-UHFFFAOYSA-N
MW447.93 g/mol
LogP6.80
Rot. Bonds5

About 2-[(2-chloroquinolin-4-yl)methyl]-3-(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)-1,1,1-trifluoropropan-2-ol

2-[(2-chloroquinolin-4-yl)methyl]-3-(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 24749050) has the molecular formula C25H25ClF3NO and a molecular weight of 447.93 g/mol. Its IUPAC name is 2-[(2-chloroquinolin-4-yl)methyl]-3-(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[(2-chloroquinolin-4-yl)methyl]-3-(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID24749050
Molecular FormulaC25H25ClF3NO
Molecular Weight447.93 g/mol
Exact Mass447.16
IUPAC Name2-[(2-chloroquinolin-4-yl)methyl]-3-(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)-1,1,1-trifluoropropan-2-ol
SMILESCCC1(CC(O)(Cc2cc(Cl)nc3ccccc23)C(F)(F)F)CCCc2ccccc21
InChIInChI=1S/C25H25ClF3NO/c1-2-23(13-7-9-17-8-3-5-11-20(17)23)16-24(31,25(27,28)29)15-18-14-22(26)30-21-12-6-4-10-19(18)21/h3-6,8,10-12,14,31H,2,7,9,13,15-16H2,1H3
InChIKeyHCXOEHYNUWUKAG-UHFFFAOYSA-N
XLogP6.80
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.93
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroquinolin-4-yl)methyl]-3-(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[(2-chloroquinolin-4-yl)methyl]-3-(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)-1,1,1-trifluoropropan-2-ol (CID 24749050) is 2-[(2-chloroquinolin-4-yl)methyl]-3-(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[(2-chloroquinolin-4-yl)methyl]-3-(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[(2-chloroquinolin-4-yl)methyl]-3-(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)-1,1,1-trifluoropropan-2-ol is CCC1(CC(O)(Cc2cc(Cl)nc3ccccc23)C(F)(F)F)CCCc2ccccc21.
What is the InChIKey of 2-[(2-chloroquinolin-4-yl)methyl]-3-(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is HCXOEHYNUWUKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3NO/c1-2-23(13-7-9-17-8-3-5-11-20(17)23)16-24(31,25(27,28)29)15-18-14-22(26)30-21-12-6-4-10-19(18)21/h3-6,8,10-12,14,31H,2,7,9,13,15-16H2,1H3.
What are the key properties of 2-[(2-chloroquinolin-4-yl)methyl]-3-(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)-1,1,1-trifluoropropan-2-ol?
2-[(2-chloroquinolin-4-yl)methyl]-3-(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 447.93 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroquinolin-4-yl)methyl]-3-(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 24749050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).