5-bromo-N,4-dimethyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]penta-2,3-dien-1-amine

C23H25BrF3NO — CID 88947630

IUPAC5-bromo-N,4-dimethyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]penta-2,3-dien-1-amine
SMILESCC(=C=CCN(C)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CBr
InChIInChI=1S/C23H25BrF3NO/c1-18(17-24)7-6-15-28(2)16-14-22(19-8-4-3-5-9-19)29-21-12-10-20(11-13-21)23(25,26)27/h3-6,8-13,22H,14-17H2,1-2H3
InChIKeyZYXBKJXVLUUCOG-UHFFFAOYSA-N
MW468.36 g/mol
LogP6.64
Rot. Bonds9

About 5-bromo-N,4-dimethyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]penta-2,3-dien-1-amine

5-bromo-N,4-dimethyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]penta-2,3-dien-1-amine (PubChem CID 88947630) has the molecular formula C23H25BrF3NO and a molecular weight of 468.36 g/mol. Its IUPAC name is 5-bromo-N,4-dimethyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]penta-2,3-dien-1-amine.

Molecular Properties

Compound Name5-bromo-N,4-dimethyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]penta-2,3-dien-1-amine
PubChem CID88947630
Molecular FormulaC23H25BrF3NO
Molecular Weight468.36 g/mol
Exact Mass467.11
IUPAC Name5-bromo-N,4-dimethyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]penta-2,3-dien-1-amine
SMILESCC(=C=CCN(C)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CBr
InChIInChI=1S/C23H25BrF3NO/c1-18(17-24)7-6-15-28(2)16-14-22(19-8-4-3-5-9-19)29-21-12-10-20(11-13-21)23(25,26)27/h3-6,8-13,22H,14-17H2,1-2H3
InChIKeyZYXBKJXVLUUCOG-UHFFFAOYSA-N
XLogP6.64
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.36
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetic acid
CID 22679172
2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid
CID 21301133
tetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate
CID 24848584
1-(3-chloro-1-phenylpropoxy)-4-(trifluoromethyl)benzene
CID 12851437
methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium
CID 15940193
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine chloride
CID 44669843
1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol
CID 24848799
ethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate
CID 59941162
(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 3058750
(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11281720
S-[2-(dihydroxyamino)oxyethyl] N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]carbamothioate
CID 89169808
N-deuterio-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 138402735

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N,4-dimethyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]penta-2,3-dien-1-amine?
The IUPAC name of 5-bromo-N,4-dimethyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]penta-2,3-dien-1-amine (CID 88947630) is 5-bromo-N,4-dimethyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]penta-2,3-dien-1-amine.
What is the SMILES notation for 5-bromo-N,4-dimethyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]penta-2,3-dien-1-amine?
The canonical SMILES for 5-bromo-N,4-dimethyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]penta-2,3-dien-1-amine is CC(=C=CCN(C)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CBr.
What is the InChIKey of 5-bromo-N,4-dimethyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]penta-2,3-dien-1-amine?
The InChIKey is ZYXBKJXVLUUCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrF3NO/c1-18(17-24)7-6-15-28(2)16-14-22(19-8-4-3-5-9-19)29-21-12-10-20(11-13-21)23(25,26)27/h3-6,8-13,22H,14-17H2,1-2H3.
What are the key properties of 5-bromo-N,4-dimethyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]penta-2,3-dien-1-amine?
5-bromo-N,4-dimethyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]penta-2,3-dien-1-amine has a molecular weight of 468.36 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N,4-dimethyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]penta-2,3-dien-1-amine is sourced from PubChem (CID 88947630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).