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

C13H12BrF3N2 — CID 63632229

IUPAC6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1(NCC(F)(F)F)CCc2cc(Br)ccc2C1
InChIInChI=1S/C13H12BrF3N2/c14-11-2-1-10-6-12(7-18,4-3-9(10)5-11)19-8-13(15,16)17/h1-2,5,19H,3-4,6,8H2
InChIKeyLDAYQBGDOMICLF-UHFFFAOYSA-N
MW333.15 g/mol
LogP3.35
Rot. Bonds2

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

6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carbonitrile (PubChem CID 63632229) has the molecular formula C13H12BrF3N2 and a molecular weight of 333.15 g/mol. Its IUPAC name is 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carbonitrile
PubChem CID63632229
Molecular FormulaC13H12BrF3N2
Molecular Weight333.15 g/mol
Exact Mass332.01
IUPAC Name6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1(NCC(F)(F)F)CCc2cc(Br)ccc2C1
InChIInChI=1S/C13H12BrF3N2/c14-11-2-1-10-6-12(7-18,4-3-9(10)5-11)19-8-13(15,16)17/h1-2,5,19H,3-4,6,8H2
InChIKeyLDAYQBGDOMICLF-UHFFFAOYSA-N
XLogP3.35
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carbonitrile (CID 63632229) is 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carbonitrile is N#CC1(NCC(F)(F)F)CCc2cc(Br)ccc2C1.
What is the InChIKey of 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The InChIKey is LDAYQBGDOMICLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2/c14-11-2-1-10-6-12(7-18,4-3-9(10)5-11)19-8-13(15,16)17/h1-2,5,19H,3-4,6,8H2.
What are the key properties of 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carbonitrile has a molecular weight of 333.15 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 63632229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).