4-bromo-2-N-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]benzene-1,2-diamine

C16H14BrF3N2 — CID 164524295

IUPAC4-bromo-2-N-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]benzene-1,2-diamine
SMILESNc1ccc(Br)cc1NC1CCc2c1cccc2C(F)(F)F
InChIInChI=1S/C16H14BrF3N2/c17-9-4-6-13(21)15(8-9)22-14-7-5-10-11(14)2-1-3-12(10)16(18,19)20/h1-4,6,8,14,22H,5,7,21H2
InChIKeySSNGAKNBDBNVEO-UHFFFAOYSA-N
MW371.20 g/mol
LogP5.15
Rot. Bonds2

About 4-bromo-2-N-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]benzene-1,2-diamine

4-bromo-2-N-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]benzene-1,2-diamine (PubChem CID 164524295) has the molecular formula C16H14BrF3N2 and a molecular weight of 371.20 g/mol. Its IUPAC name is 4-bromo-2-N-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]benzene-1,2-diamine
PubChem CID164524295
Molecular FormulaC16H14BrF3N2
Molecular Weight371.20 g/mol
Exact Mass370.03
IUPAC Name4-bromo-2-N-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]benzene-1,2-diamine
SMILESNc1ccc(Br)cc1NC1CCc2c1cccc2C(F)(F)F
InChIInChI=1S/C16H14BrF3N2/c17-9-4-6-13(21)15(8-9)22-14-7-5-10-11(14)2-1-3-12(10)16(18,19)20/h1-4,6,8,14,22H,5,7,21H2
InChIKeySSNGAKNBDBNVEO-UHFFFAOYSA-N
XLogP5.15
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.20
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]benzene-1,2-diamine (CID 164524295) is 4-bromo-2-N-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]benzene-1,2-diamine is Nc1ccc(Br)cc1NC1CCc2c1cccc2C(F)(F)F.
What is the InChIKey of 4-bromo-2-N-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]benzene-1,2-diamine?
The InChIKey is SSNGAKNBDBNVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3N2/c17-9-4-6-13(21)15(8-9)22-14-7-5-10-11(14)2-1-3-12(10)16(18,19)20/h1-4,6,8,14,22H,5,7,21H2.
What are the key properties of 4-bromo-2-N-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]benzene-1,2-diamine?
4-bromo-2-N-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]benzene-1,2-diamine has a molecular weight of 371.20 g/mol, XLogP of 5.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]benzene-1,2-diamine is sourced from PubChem (CID 164524295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).