2,2-dimethyl-6-nitro-4-(2-phenylethylamino)-5-(trifluoromethyl)-3,4-dihydrochromen-3-ol

C20H21F3N2O4 — CID 46179173

IUPAC2,2-dimethyl-6-nitro-4-(2-phenylethylamino)-5-(trifluoromethyl)-3,4-dihydrochromen-3-ol
SMILESCC1(C)Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2C(NCCc2ccccc2)C1O
InChIInChI=1S/C20H21F3N2O4/c1-19(2)18(26)17(24-11-10-12-6-4-3-5-7-12)15-14(29-19)9-8-13(25(27)28)16(15)20(21,22)23/h3-9,17-18,24,26H,10-11H2,1-2H3
InChIKeyKOBJOZLHSAIPOA-UHFFFAOYSA-N
MW410.39 g/mol
LogP4.02
Rot. Bonds5

About 2,2-dimethyl-6-nitro-4-(2-phenylethylamino)-5-(trifluoromethyl)-3,4-dihydrochromen-3-ol

2,2-dimethyl-6-nitro-4-(2-phenylethylamino)-5-(trifluoromethyl)-3,4-dihydrochromen-3-ol (PubChem CID 46179173) has the molecular formula C20H21F3N2O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2,2-dimethyl-6-nitro-4-(2-phenylethylamino)-5-(trifluoromethyl)-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name2,2-dimethyl-6-nitro-4-(2-phenylethylamino)-5-(trifluoromethyl)-3,4-dihydrochromen-3-ol
PubChem CID46179173
Molecular FormulaC20H21F3N2O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Name2,2-dimethyl-6-nitro-4-(2-phenylethylamino)-5-(trifluoromethyl)-3,4-dihydrochromen-3-ol
SMILESCC1(C)Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2C(NCCc2ccccc2)C1O
InChIInChI=1S/C20H21F3N2O4/c1-19(2)18(26)17(24-11-10-12-6-4-3-5-7-12)15-14(29-19)9-8-13(25(27)28)16(15)20(21,22)23/h3-9,17-18,24,26H,10-11H2,1-2H3
InChIKeyKOBJOZLHSAIPOA-UHFFFAOYSA-N
XLogP4.02
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-nitro-4-(2-phenylethylamino)-5-(trifluoromethyl)-3,4-dihydrochromen-3-ol?
The IUPAC name of 2,2-dimethyl-6-nitro-4-(2-phenylethylamino)-5-(trifluoromethyl)-3,4-dihydrochromen-3-ol (CID 46179173) is 2,2-dimethyl-6-nitro-4-(2-phenylethylamino)-5-(trifluoromethyl)-3,4-dihydrochromen-3-ol.
What is the SMILES notation for 2,2-dimethyl-6-nitro-4-(2-phenylethylamino)-5-(trifluoromethyl)-3,4-dihydrochromen-3-ol?
The canonical SMILES for 2,2-dimethyl-6-nitro-4-(2-phenylethylamino)-5-(trifluoromethyl)-3,4-dihydrochromen-3-ol is CC1(C)Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2C(NCCc2ccccc2)C1O.
What is the InChIKey of 2,2-dimethyl-6-nitro-4-(2-phenylethylamino)-5-(trifluoromethyl)-3,4-dihydrochromen-3-ol?
The InChIKey is KOBJOZLHSAIPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4/c1-19(2)18(26)17(24-11-10-12-6-4-3-5-7-12)15-14(29-19)9-8-13(25(27)28)16(15)20(21,22)23/h3-9,17-18,24,26H,10-11H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-nitro-4-(2-phenylethylamino)-5-(trifluoromethyl)-3,4-dihydrochromen-3-ol?
2,2-dimethyl-6-nitro-4-(2-phenylethylamino)-5-(trifluoromethyl)-3,4-dihydrochromen-3-ol has a molecular weight of 410.39 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-nitro-4-(2-phenylethylamino)-5-(trifluoromethyl)-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 46179173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).