5-bromo-3-N-ethyl-2-methanimidoyl-1-N,4-dimethyl-3-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzene-1,3-diamine

C18H26BrF3N4 — CID 142345960

IUPAC5-bromo-3-N-ethyl-2-methanimidoyl-1-N,4-dimethyl-3-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzene-1,3-diamine
SMILES[H]/N=C/c1c(NC)cc(Br)c(C)c1N(CC)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C18H26BrF3N4/c1-4-26(13-5-7-25(8-6-13)11-18(20,21)22)17-12(2)15(19)9-16(24-3)14(17)10-23/h9-10,13,23-24H,4-8,11H2,1-3H3/b23-10+
InChIKeyQAFRSAGPTXNJSD-AUEPDCJTSA-N
MW435.33 g/mol
LogP4.65
Rot. Bonds6

About 5-bromo-3-N-ethyl-2-methanimidoyl-1-N,4-dimethyl-3-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzene-1,3-diamine

5-bromo-3-N-ethyl-2-methanimidoyl-1-N,4-dimethyl-3-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzene-1,3-diamine (PubChem CID 142345960) has the molecular formula C18H26BrF3N4 and a molecular weight of 435.33 g/mol. Its IUPAC name is 5-bromo-3-N-ethyl-2-methanimidoyl-1-N,4-dimethyl-3-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-bromo-3-N-ethyl-2-methanimidoyl-1-N,4-dimethyl-3-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzene-1,3-diamine
PubChem CID142345960
Molecular FormulaC18H26BrF3N4
Molecular Weight435.33 g/mol
Exact Mass434.13
IUPAC Name5-bromo-3-N-ethyl-2-methanimidoyl-1-N,4-dimethyl-3-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzene-1,3-diamine
SMILES[H]/N=C/c1c(NC)cc(Br)c(C)c1N(CC)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C18H26BrF3N4/c1-4-26(13-5-7-25(8-6-13)11-18(20,21)22)17-12(2)15(19)9-16(24-3)14(17)10-23/h9-10,13,23-24H,4-8,11H2,1-3H3/b23-10+
InChIKeyQAFRSAGPTXNJSD-AUEPDCJTSA-N
XLogP4.65
TPSA42.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-N-ethyl-2-methanimidoyl-1-N,4-dimethyl-3-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzene-1,3-diamine?
The IUPAC name of 5-bromo-3-N-ethyl-2-methanimidoyl-1-N,4-dimethyl-3-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzene-1,3-diamine (CID 142345960) is 5-bromo-3-N-ethyl-2-methanimidoyl-1-N,4-dimethyl-3-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzene-1,3-diamine.
What is the SMILES notation for 5-bromo-3-N-ethyl-2-methanimidoyl-1-N,4-dimethyl-3-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzene-1,3-diamine?
The canonical SMILES for 5-bromo-3-N-ethyl-2-methanimidoyl-1-N,4-dimethyl-3-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzene-1,3-diamine is [H]/N=C/c1c(NC)cc(Br)c(C)c1N(CC)C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 5-bromo-3-N-ethyl-2-methanimidoyl-1-N,4-dimethyl-3-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzene-1,3-diamine?
The InChIKey is QAFRSAGPTXNJSD-AUEPDCJTSA-N. The full InChI is InChI=1S/C18H26BrF3N4/c1-4-26(13-5-7-25(8-6-13)11-18(20,21)22)17-12(2)15(19)9-16(24-3)14(17)10-23/h9-10,13,23-24H,4-8,11H2,1-3H3/b23-10+.
What are the key properties of 5-bromo-3-N-ethyl-2-methanimidoyl-1-N,4-dimethyl-3-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzene-1,3-diamine?
5-bromo-3-N-ethyl-2-methanimidoyl-1-N,4-dimethyl-3-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzene-1,3-diamine has a molecular weight of 435.33 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-N-ethyl-2-methanimidoyl-1-N,4-dimethyl-3-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzene-1,3-diamine is sourced from PubChem (CID 142345960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).