[1-(2-cyclohexylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate

C25H21F3N2O3S — CID 102411343

IUPAC[1-(2-cyclohexylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1nc(C2CCCCC2)nc2ccccc12)C(F)(F)F
InChIInChI=1S/C25H21F3N2O3S/c26-25(27,28)34(31,32)33-21-15-14-16-8-4-5-11-18(16)22(21)23-19-12-6-7-13-20(19)29-24(30-23)17-9-2-1-3-10-17/h4-8,11-15,17H,1-3,9-10H2
InChIKeyLELHBFSEYVKFNX-UHFFFAOYSA-N
MW486.52 g/mol
LogP6.73
Rot. Bonds4

About [1-(2-cyclohexylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate

[1-(2-cyclohexylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 102411343) has the molecular formula C25H21F3N2O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is [1-(2-cyclohexylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2-cyclohexylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID102411343
Molecular FormulaC25H21F3N2O3S
Molecular Weight486.52 g/mol
Exact Mass486.12
IUPAC Name[1-(2-cyclohexylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1nc(C2CCCCC2)nc2ccccc12)C(F)(F)F
InChIInChI=1S/C25H21F3N2O3S/c26-25(27,28)34(31,32)33-21-15-14-16-8-4-5-11-18(16)22(21)23-19-12-6-7-13-20(19)29-24(30-23)17-9-2-1-3-10-17/h4-8,11-15,17H,1-3,9-10H2
InChIKeyLELHBFSEYVKFNX-UHFFFAOYSA-N
XLogP6.73
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(1-Quinazolin-4-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 11153923
[1-(2-Methylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 15506457
1-Quinazolin-4-ylnaphthalen-2-ol
CID 135519320
(1-Phenanthridin-6-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 164672075
1,3-Di(2-methoxyphenyl)benzo[f]quinazoline
CID 562166
4-(2-Methoxynaphthalen-1-yl)-2-phenylquinazoline
CID 15448210
[1-(2-Phenylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 403351
[1-(2-Tert-butylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 11340138
[1-(7-Chloro-2-methylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 49871301
(4-Phenylquinazolin-7-yl) trifluoromethanesulfonate
CID 90152549
[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate
CID 90336965
[7-[4-(2,6-Diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 121402373

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyclohexylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(2-cyclohexylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate (CID 102411343) is [1-(2-cyclohexylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2-cyclohexylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2-cyclohexylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ccccc2c1-c1nc(C2CCCCC2)nc2ccccc12)C(F)(F)F.
What is the InChIKey of [1-(2-cyclohexylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is LELHBFSEYVKFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3S/c26-25(27,28)34(31,32)33-21-15-14-16-8-4-5-11-18(16)22(21)23-19-12-6-7-13-20(19)29-24(30-23)17-9-2-1-3-10-17/h4-8,11-15,17H,1-3,9-10H2.
What are the key properties of [1-(2-cyclohexylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?
[1-(2-cyclohexylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 486.52 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyclohexylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 102411343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).