6-[4-[1-(4-bromophenyl)ethenyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine

C24H29BrFNO — CID 18434315

IUPAC6-[4-[1-(4-bromophenyl)ethenyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine
SMILESC=CCN(C)CCCCCCOc1ccc(C(=C)c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C24H29BrFNO/c1-4-15-27(3)16-7-5-6-8-17-28-22-13-14-23(24(26)18-22)19(2)20-9-11-21(25)12-10-20/h4,9-14,18H,1-2,5-8,15-17H2,3H3
InChIKeyRTIGXEVTFNEGRX-UHFFFAOYSA-N
MW446.40 g/mol
LogP6.71
Rot. Bonds12

About 6-[4-[1-(4-bromophenyl)ethenyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine

6-[4-[1-(4-bromophenyl)ethenyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine (PubChem CID 18434315) has the molecular formula C24H29BrFNO and a molecular weight of 446.40 g/mol. Its IUPAC name is 6-[4-[1-(4-bromophenyl)ethenyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine.

Molecular Properties

Compound Name6-[4-[1-(4-bromophenyl)ethenyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine
PubChem CID18434315
Molecular FormulaC24H29BrFNO
Molecular Weight446.40 g/mol
Exact Mass445.14
IUPAC Name6-[4-[1-(4-bromophenyl)ethenyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine
SMILESC=CCN(C)CCCCCCOc1ccc(C(=C)c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C24H29BrFNO/c1-4-15-27(3)16-7-5-6-8-17-28-22-13-14-23(24(26)18-22)19(2)20-9-11-21(25)12-10-20/h4,9-14,18H,1-2,5-8,15-17H2,3H3
InChIKeyRTIGXEVTFNEGRX-UHFFFAOYSA-N
XLogP6.71
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.40
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[4-[1-(4-bromophenyl)ethenyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(4-bromophenyl)ethenyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine?
The IUPAC name of 6-[4-[1-(4-bromophenyl)ethenyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine (CID 18434315) is 6-[4-[1-(4-bromophenyl)ethenyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine.
What is the SMILES notation for 6-[4-[1-(4-bromophenyl)ethenyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine?
The canonical SMILES for 6-[4-[1-(4-bromophenyl)ethenyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine is C=CCN(C)CCCCCCOc1ccc(C(=C)c2ccc(Br)cc2)c(F)c1.
What is the InChIKey of 6-[4-[1-(4-bromophenyl)ethenyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine?
The InChIKey is RTIGXEVTFNEGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrFNO/c1-4-15-27(3)16-7-5-6-8-17-28-22-13-14-23(24(26)18-22)19(2)20-9-11-21(25)12-10-20/h4,9-14,18H,1-2,5-8,15-17H2,3H3.
What are the key properties of 6-[4-[1-(4-bromophenyl)ethenyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine?
6-[4-[1-(4-bromophenyl)ethenyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine has a molecular weight of 446.40 g/mol, XLogP of 6.71, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(4-bromophenyl)ethenyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine is sourced from PubChem (CID 18434315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).