methyl 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate

C14H15BrF3NO2 — CID 63631176

IUPACmethyl 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCc2cc(Br)ccc2C1
InChIInChI=1S/C14H15BrF3NO2/c1-21-12(20)13(19-8-14(16,17)18)5-4-9-6-11(15)3-2-10(9)7-13/h2-3,6,19H,4-5,7-8H2,1H3
InChIKeyWTUVFSKYDHKELD-UHFFFAOYSA-N
MW366.18 g/mol
LogP3.00
Rot. Bonds3

About methyl 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate

methyl 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate (PubChem CID 63631176) has the molecular formula C14H15BrF3NO2 and a molecular weight of 366.18 g/mol. Its IUPAC name is methyl 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
PubChem CID63631176
Molecular FormulaC14H15BrF3NO2
Molecular Weight366.18 g/mol
Exact Mass365.02
IUPAC Namemethyl 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCc2cc(Br)ccc2C1
InChIInChI=1S/C14H15BrF3NO2/c1-21-12(20)13(19-8-14(16,17)18)5-4-9-6-11(15)3-2-10(9)7-13/h2-3,6,19H,4-5,7-8H2,1H3
InChIKeyWTUVFSKYDHKELD-UHFFFAOYSA-N
XLogP3.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate (CID 63631176) is methyl 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate is COC(=O)C1(NCC(F)(F)F)CCc2cc(Br)ccc2C1.
What is the InChIKey of methyl 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate?
The InChIKey is WTUVFSKYDHKELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO2/c1-21-12(20)13(19-8-14(16,17)18)5-4-9-6-11(15)3-2-10(9)7-13/h2-3,6,19H,4-5,7-8H2,1H3.
What are the key properties of methyl 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate?
methyl 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate has a molecular weight of 366.18 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 63631176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).