N-[(6-bromo-2H-chromen-3-yl)methyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine

C16H20BrF3N2O — CID 119108038

IUPACN-[(6-bromo-2H-chromen-3-yl)methyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
SMILESCN(CCCNCC1=Cc2cc(Br)ccc2OC1)CC(F)(F)F
InChIInChI=1S/C16H20BrF3N2O/c1-22(11-16(18,19)20)6-2-5-21-9-12-7-13-8-14(17)3-4-15(13)23-10-12/h3-4,7-8,21H,2,5-6,9-11H2,1H3
InChIKeyXROJYVUFMOTSSL-UHFFFAOYSA-N
MW393.25 g/mol
LogP3.70
Rot. Bonds7

About N-[(6-bromo-2H-chromen-3-yl)methyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine

N-[(6-bromo-2H-chromen-3-yl)methyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine (PubChem CID 119108038) has the molecular formula C16H20BrF3N2O and a molecular weight of 393.25 g/mol. Its IUPAC name is N-[(6-bromo-2H-chromen-3-yl)methyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[(6-bromo-2H-chromen-3-yl)methyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
PubChem CID119108038
Molecular FormulaC16H20BrF3N2O
Molecular Weight393.25 g/mol
Exact Mass392.07
IUPAC NameN-[(6-bromo-2H-chromen-3-yl)methyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
SMILESCN(CCCNCC1=Cc2cc(Br)ccc2OC1)CC(F)(F)F
InChIInChI=1S/C16H20BrF3N2O/c1-22(11-16(18,19)20)6-2-5-21-9-12-7-13-8-14(17)3-4-15(13)23-10-12/h3-4,7-8,21H,2,5-6,9-11H2,1H3
InChIKeyXROJYVUFMOTSSL-UHFFFAOYSA-N
XLogP3.70
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2H-chromen-3-yl)methyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The IUPAC name of N-[(6-bromo-2H-chromen-3-yl)methyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine (CID 119108038) is N-[(6-bromo-2H-chromen-3-yl)methyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine.
What is the SMILES notation for N-[(6-bromo-2H-chromen-3-yl)methyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The canonical SMILES for N-[(6-bromo-2H-chromen-3-yl)methyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine is CN(CCCNCC1=Cc2cc(Br)ccc2OC1)CC(F)(F)F.
What is the InChIKey of N-[(6-bromo-2H-chromen-3-yl)methyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The InChIKey is XROJYVUFMOTSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF3N2O/c1-22(11-16(18,19)20)6-2-5-21-9-12-7-13-8-14(17)3-4-15(13)23-10-12/h3-4,7-8,21H,2,5-6,9-11H2,1H3.
What are the key properties of N-[(6-bromo-2H-chromen-3-yl)methyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
N-[(6-bromo-2H-chromen-3-yl)methyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine has a molecular weight of 393.25 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2H-chromen-3-yl)methyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine is sourced from PubChem (CID 119108038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).