2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine

C25H25F2NO — CID 70876118

IUPAC2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine
SMILESCC/C(=C(\c1ccc(F)cc1)c1ccc(OCCNC)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H25F2NO/c1-3-24(18-4-10-21(26)11-5-18)25(19-6-12-22(27)13-7-19)20-8-14-23(15-9-20)29-17-16-28-2/h4-15,28H,3,16-17H2,1-2H3/b25-24-
InChIKeyAJHDQKLVHWLMCI-IZHYLOQSSA-N
MW393.48 g/mol
LogP5.93
Rot. Bonds8

About 2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine

2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine (PubChem CID 70876118) has the molecular formula C25H25F2NO and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine
PubChem CID70876118
Molecular FormulaC25H25F2NO
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine
SMILESCC/C(=C(\c1ccc(F)cc1)c1ccc(OCCNC)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H25F2NO/c1-3-24(18-4-10-21(26)11-5-18)25(19-6-12-22(27)13-7-19)20-8-14-23(15-9-20)29-17-16-28-2/h4-15,28H,3,16-17H2,1-2H3/b25-24-
InChIKeyAJHDQKLVHWLMCI-IZHYLOQSSA-N
XLogP5.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 67476766
4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
CID 54613017
3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 3035880
[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid
CID 173074726
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
4-[2-(1,3-benzoxazol-5-yl)-1-[4-[2-(methylamino)ethoxy]phenyl]but-1-enyl]phenol
CID 78135005
4-[(E)-1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol
CID 73386689
N-ethyl-2-(4-fluorophenoxy)ethanamine;N-methylmethanamine
CID 22368875
N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]formamide
CID 176680471
4-[2-[4-(4-hydroxybutoxy)phenyl]-1-(4-hydroxyphenyl)but-1-enyl]phenol
CID 16743767
N-hydroxy-4-[2-(methylamino)ethoxy]benzamide
CID 87613285
3-[(Z)-1-[4-[2-(ethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 13106546

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine?
The IUPAC name of 2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine (CID 70876118) is 2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine.
What is the SMILES notation for 2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine?
The canonical SMILES for 2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine is CC/C(=C(\c1ccc(F)cc1)c1ccc(OCCNC)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine?
The InChIKey is AJHDQKLVHWLMCI-IZHYLOQSSA-N. The full InChI is InChI=1S/C25H25F2NO/c1-3-24(18-4-10-21(26)11-5-18)25(19-6-12-22(27)13-7-19)20-8-14-23(15-9-20)29-17-16-28-2/h4-15,28H,3,16-17H2,1-2H3/b25-24-.
What are the key properties of 2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine?
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine has a molecular weight of 393.48 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine is sourced from PubChem (CID 70876118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).