7-ethoxy-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromene;2-phenylethanamine;hydrochloride

C28H31ClF3NO2 — CID 20570542

IUPAC7-ethoxy-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromene;2-phenylethanamine;hydrochloride
SMILESCCOc1ccc2c(c1)OC(C)(C)C=C2c1ccc(C(F)(F)F)cc1.Cl.NCCc1ccccc1
InChIInChI=1S/C20H19F3O2.C8H11N.ClH/c1-4-24-15-9-10-16-17(12-19(2,3)25-18(16)11-15)13-5-7-14(8-6-13)20(21,22)23;9-7-6-8-4-2-1-3-5-8;/h5-12H,4H2,1-3H3;1-5H,6-7,9H2;1H
InChIKeyOJRNPHARYAJUFC-UHFFFAOYSA-N
MW506.01 g/mol
LogP7.32
Rot. Bonds5

About 7-ethoxy-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromene;2-phenylethanamine;hydrochloride

7-ethoxy-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromene;2-phenylethanamine;hydrochloride (PubChem CID 20570542) has the molecular formula C28H31ClF3NO2 and a molecular weight of 506.01 g/mol. Its IUPAC name is 7-ethoxy-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromene;2-phenylethanamine;hydrochloride.

Molecular Properties

Compound Name7-ethoxy-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromene;2-phenylethanamine;hydrochloride
PubChem CID20570542
Molecular FormulaC28H31ClF3NO2
Molecular Weight506.01 g/mol
Exact Mass505.20
IUPAC Name7-ethoxy-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromene;2-phenylethanamine;hydrochloride
SMILESCCOc1ccc2c(c1)OC(C)(C)C=C2c1ccc(C(F)(F)F)cc1.Cl.NCCc1ccccc1
InChIInChI=1S/C20H19F3O2.C8H11N.ClH/c1-4-24-15-9-10-16-17(12-19(2,3)25-18(16)11-15)13-5-7-14(8-6-13)20(21,22)23;9-7-6-8-4-2-1-3-5-8;/h5-12H,4H2,1-3H3;1-5H,6-7,9H2;1H
InChIKeyOJRNPHARYAJUFC-UHFFFAOYSA-N
XLogP7.32
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.01
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromene;2-phenylethanamine;hydrochloride?
The IUPAC name of 7-ethoxy-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromene;2-phenylethanamine;hydrochloride (CID 20570542) is 7-ethoxy-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromene;2-phenylethanamine;hydrochloride.
What is the SMILES notation for 7-ethoxy-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromene;2-phenylethanamine;hydrochloride?
The canonical SMILES for 7-ethoxy-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromene;2-phenylethanamine;hydrochloride is CCOc1ccc2c(c1)OC(C)(C)C=C2c1ccc(C(F)(F)F)cc1.Cl.NCCc1ccccc1.
What is the InChIKey of 7-ethoxy-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromene;2-phenylethanamine;hydrochloride?
The InChIKey is OJRNPHARYAJUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O2.C8H11N.ClH/c1-4-24-15-9-10-16-17(12-19(2,3)25-18(16)11-15)13-5-7-14(8-6-13)20(21,22)23;9-7-6-8-4-2-1-3-5-8;/h5-12H,4H2,1-3H3;1-5H,6-7,9H2;1H.
What are the key properties of 7-ethoxy-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromene;2-phenylethanamine;hydrochloride?
7-ethoxy-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromene;2-phenylethanamine;hydrochloride has a molecular weight of 506.01 g/mol, XLogP of 7.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-2,2-dimethyl-4-[4-(trifluoromethyl)phenyl]chromene;2-phenylethanamine;hydrochloride is sourced from PubChem (CID 20570542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).