[4-bromo-2-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-methyl-6-(methylamino)phenyl]methylideneazanium

C18H27BrF3N4+ — CID 142345961

IUPAC[4-bromo-2-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-methyl-6-(methylamino)phenyl]methylideneazanium
SMILESCCN(c1c(C)c(Br)cc(NC)c1C=[NH2+])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/p+1
InChIKeyQAFRSAGPTXNJSD-UHFFFAOYSA-O
MW436.34 g/mol
LogP2.83
Rot. Bonds6

About [4-bromo-2-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-methyl-6-(methylamino)phenyl]methylideneazanium

[4-bromo-2-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-methyl-6-(methylamino)phenyl]methylideneazanium (PubChem CID 142345961) has the molecular formula C18H27BrF3N4+ and a molecular weight of 436.34 g/mol. Its IUPAC name is [4-bromo-2-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-methyl-6-(methylamino)phenyl]methylideneazanium.

Molecular Properties

Compound Name[4-bromo-2-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-methyl-6-(methylamino)phenyl]methylideneazanium
PubChem CID142345961
Molecular FormulaC18H27BrF3N4+
Molecular Weight436.34 g/mol
Exact Mass435.14
IUPAC Name[4-bromo-2-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-methyl-6-(methylamino)phenyl]methylideneazanium
SMILESCCN(c1c(C)c(Br)cc(NC)c1C=[NH2+])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/p+1
InChIKeyQAFRSAGPTXNJSD-UHFFFAOYSA-O
XLogP2.83
TPSA44.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [4-bromo-2-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-methyl-6-(methylamino)phenyl]methylideneazanium?
The IUPAC name of [4-bromo-2-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-methyl-6-(methylamino)phenyl]methylideneazanium (CID 142345961) is [4-bromo-2-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-methyl-6-(methylamino)phenyl]methylideneazanium.
What is the SMILES notation for [4-bromo-2-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-methyl-6-(methylamino)phenyl]methylideneazanium?
The canonical SMILES for [4-bromo-2-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-methyl-6-(methylamino)phenyl]methylideneazanium is CCN(c1c(C)c(Br)cc(NC)c1C=[NH2+])C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of [4-bromo-2-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-methyl-6-(methylamino)phenyl]methylideneazanium?
The InChIKey is QAFRSAGPTXNJSD-UHFFFAOYSA-O. 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/p+1.
What are the key properties of [4-bromo-2-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-methyl-6-(methylamino)phenyl]methylideneazanium?
[4-bromo-2-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-methyl-6-(methylamino)phenyl]methylideneazanium has a molecular weight of 436.34 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-methyl-6-(methylamino)phenyl]methylideneazanium is sourced from PubChem (CID 142345961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).